CID 22597859

4-methyl-3-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula

C₉H₁₀O₄S

SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C9H10O4S/c1-6-3-4-7(9(10)11)5-8(6)14(2,12)13/h3-5H,1-2H3,(H,10,11)

InChIKey

IYIOTRUPYRIVLP-UHFFFAOYSA-N

Compound name

4-methyl-3-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 214.02998 Da
Monoisotopic Mass: 1.1
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]+	215.03726	144.5
[M+Na]+	237.01920	155.5
[M+NH4]+	232.06380	151.2
[M+K]+	252.99314	149.9
[M-H]-	213.02270	144.0
[M+Na-2H]-	235.00465	148.7
[M]+	214.02943	146.2
[M]-	214.03053	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe