CID 270872

3-(ethylthio)benzoic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
CCSC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C9H10O2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey
MZRQSAWOIUBTQY-UHFFFAOYSA-N
Compound name
3-ethylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

58
Patents

182.04015 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.047426 136.2
[M+Na]+ 205.029368 144.1
[M-H]- 181.032874 138.9
[M+NH4]+ 200.073973 156.1
[M+K]+ 221.003308 141.2
[M+H-H2O]+ 165.037410 130.8
[M+HCOO]- 227.038351 153.5
[M+CH3COO]- 241.054001 177.6
[M+Na-2H]- 203.014816 138.8
[M]+ 182.03960142 138.3
[M]- 182.04069858 138.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe