CID 77538

3937-96-0

Structural Information

Molecular Formula

C₉H₁₀O₄S

SMILES

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

InChI

InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChIKey

AQDHXMBUTDLAMD-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)sulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
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	144.4
[M+Na]+	237.01920	155.1
[M+NH4]+	232.06380	151.1
[M+K]+	252.99314	149.3
[M-H]-	213.02270	143.9
[M+Na-2H]-	235.00465	148.8
[M]+	214.02943	146.1
[M]-	214.03053	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe