CID 4962349

3-[(methylsulfanyl)methyl]benzoic acid

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

CSCC1=CC(=CC=C1)C(=O)O

InChI

InChI=1S/C9H10O2S/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChIKey

OSXILDVPLLSASE-UHFFFAOYSA-N

Compound name

3-(methylsulfanylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 182.04015 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe