Debug Info

object
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_id
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DoatPb9K7Jw
spectrumID
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DoatPb9K7Jw
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Mass Spectrum (GC)
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alpha,alpha,alpha-TRIFLUORO-m-TOLUIC ACID
SpectraBase Compound ID 6COaGjEKS8P
InChI InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey FQXQBFUUVCDIRK-UHFFFAOYSA-N
Mol Weight 190.12 g/mol
Molecular Formula C8H5F3O2
Exact Mass 190.024164 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DoatPb9K7Jw
Name 3-(Trifluoromethyl)benzoic acid
CAS Registry Number 454-92-2
Classification Chemical
Copyright Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 190.024163888 u
Formula C8H5F3O2
InChI InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey FQXQBFUUVCDIRK-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 190.121 g/mol
Nominal Mass 190 u
Quality 987
Retention Index 1180
SMILES OC(C=1C=C(C(F)(F)F)C=CC1)=O
SPLASH splash10-006t-9600000000-77f938536811c2825331
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 3-(trifluoromethyl)benzoic acid
Technique GC/MS
Wiley ID DD2024_004462
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