CID 16228929

26246-30-0

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

CC1=C(C=C(C=C1)SC)C(=O)O

InChI

InChI=1S/C9H10O2S/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey

YPEAAKCPIGTZNU-UHFFFAOYSA-N

Compound name

2-methyl-5-methylsulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
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]+	183.047426	135.3
[M+Na]+	205.029368	144.1
[M-H]-	181.032874	138.4
[M+NH4]+	200.073973	155.5
[M+K]+	221.003308	141.2
[M+H-H2O]+	165.037410	130.2
[M+HCOO]-	227.038351	152.6
[M+CH3COO]-	241.054001	178.8
[M+Na-2H]-	203.014816	137.3
[M]+	182.03960142	137.8
[M]-	182.04069858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe