CID 2535031

67003-48-9

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

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

InChI

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

InChIKey

RRZKHKRMPGMOFO-UHFFFAOYSA-N

Compound name

4-(methylsulfanylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 182.04015 Da
Monoisotopic Mass: 2.3
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]+	183.04743	137.3
[M+Na]+	205.02937	149.2
[M+NH4]+	200.07397	146.0
[M+K]+	221.00331	141.4
[M-H]-	181.03287	139.0
[M+Na-2H]-	203.01482	143.0
[M]+	182.03960	139.9
[M]-	182.04070	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe