CID 2535031

4-[(methylsulfanyl)methyl]benzoic acid

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: 11
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	136.2
[M+Na]+	205.02937	144.1
[M-H]-	181.03287	138.9
[M+NH4]+	200.07397	156.1
[M+K]+	221.00331	141.2
[M+H-H2O]+	165.03741	130.8
[M+HCOO]-	227.03835	153.5
[M+CH3COO]-	241.05400	177.6
[M+Na-2H]-	203.01482	138.8
[M]+	182.03960	138.3
[M]-	182.04070	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe