CID 4962124

92959-89-2

Structural Information

Molecular Formula

C₁₂H₁₀O₅S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(O2)C(=O)O

InChI

InChI=1S/C12H10O5S/c13-12(14)11-7-6-9(17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)

InChIKey

JAYCQRGXFORAAZ-UHFFFAOYSA-N

Compound name

5-(benzenesulfonylmethyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 6
Patents: 266.0249 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]+	267.03218	156.2
[M+Na]+	289.01412	167.1
[M+NH4]+	284.05872	162.6
[M+K]+	304.98806	163.3
[M-H]-	265.01762	158.3
[M+Na-2H]-	286.99957	161.4
[M]+	266.02435	158.7
[M]-	266.02545	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe