CID 24689772

1016687-98-1

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CCCS(=O)(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H12O4S/c1-2-7-15(13,14)9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

InChIKey

QEQFQVHUVIDQBN-UHFFFAOYSA-N

Compound name

2-propylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 228.04562 Da
Monoisotopic Mass: 1.6
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]+	229.052896	146.6
[M+Na]+	251.034838	154.6
[M-H]-	227.038344	149.2
[M+NH4]+	246.079443	164.4
[M+K]+	267.008778	151.6
[M+H-H2O]+	211.042880	141.2
[M+HCOO]-	273.043821	162.9
[M+CH3COO]-	287.059471	183.5
[M+Na-2H]-	249.020286	149.7
[M]+	228.04507142	150.0
[M]-	228.04616858	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe