CID 57490345

Ns00007628

Structural Information

Molecular Formula

C₉H₁₀O₆S

SMILES

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

InChI

InChI=1S/C9H10O6S/c10-8(16(12,13)14)6-15-9(11)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,12,13,14)

InChIKey

JBGDQXGXKXXBMQ-UHFFFAOYSA-N

Compound name

2-benzoyloxy-1-hydroxyethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 246.0198 Da
Monoisotopic Mass: 0.1
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]+	247.027076	149.2
[M+Na]+	269.009018	155.6
[M-H]-	245.012524	150.2
[M+NH4]+	264.053623	165.0
[M+K]+	284.982958	153.7
[M+H-H2O]+	229.017060	143.6
[M+HCOO]-	291.018001	163.7
[M+CH3COO]-	305.033651	181.4
[M+Na-2H]-	266.994466	152.3
[M]+	246.01925142	152.2
[M]-	246.02034858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.