CID 4777982

161058-27-1

Structural Information

Molecular Formula

C₉H₁₀O₄S

SMILES

CCS(=O)(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C9H10O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChIKey

AHYZXIUNHHXCHO-UHFFFAOYSA-N

Compound name

2-ethylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 62
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	142.1
[M+Na]+	237.01920	150.5
[M-H]-	213.02270	144.9
[M+NH4]+	232.06380	160.5
[M+K]+	252.99314	147.8
[M+H-H2O]+	197.02724	136.9
[M+HCOO]-	259.02818	158.7
[M+CH3COO]-	273.04383	180.5
[M+Na-2H]-	235.00465	145.6
[M]+	214.02943	145.1
[M]-	214.03053	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe