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5-Pregnen-3-chloro-20-one

View entire compound with spectra: 1 NMR, and 1 FTIR

5-Pregnen-3-chloro-20-one
SpectraBase Compound ID GHDqrRmPUWO
InChI InChI=1S/C21H31ClO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3
InChIKey OIDXWRLKJLJKRZ-UHFFFAOYSA-N
Mol Weight 334.93 g/mol
Molecular Formula C21H31ClO
Exact Mass 334.206343 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DDYR6ZN4OKt
Name 5-Pregnen-3-chloro-20-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 334.206343317 u
Formula C21H31ClO
InChI InChI=1S/C21H31ClO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3
InChIKey OIDXWRLKJLJKRZ-UHFFFAOYSA-N
Molecular Weight 334.931 g/mol
SMILES C1(CC=2C(CC1)(C1CCC3(C(C(C)=O)CCC3C1CC2)C)C)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.806134