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Acetylsalicylic acid
SpectraBase Compound ID 7AZ8DZAeGid
InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Mol Weight 180.16 g/mol
Molecular Formula C9H8O4
Exact Mass 180.042259 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7MdpVpkjwWL
Name Acetylsalicylic acid
CAS Registry Number 50-78-2
Classification Pharmaceutical drug, analgesic
Comments Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 180.042258734 u
Formula C9H8O4
InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 180.159 g/mol
Nominal Mass 180 u
Quality 978
Retention Index 1309
SMILES OC(C1=C(OC(=O)C)C=CC=C1)=O
SPLASH splash10-0076-9700000000-e74b4d4102ace45dad0c
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Acetylsalicylsaeure O-Acetylsalicylic acid
Technique GC/MS
Wiley ID DD2024_000048