CID 18122

2983-57-5

Structural Information

Molecular Formula

C₁₅H₁₄O₅S

SMILES

C1=CC=C(C=C1)CC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O

InChI

InChI=1S/C15H14O5S/c16-14(15(17)21(18,19)20)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,15,17H,10H2,(H,18,19,20)

InChIKey

BBOVNTVXPJNSIQ-UHFFFAOYSA-N

Compound name

2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 306.05618 Da
Monoisotopic Mass: 1.9
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]+	307.063456	166.5
[M+Na]+	329.045398	172.6
[M-H]-	305.048904	170.5
[M+NH4]+	324.090003	179.7
[M+K]+	345.019338	168.5
[M+H-H2O]+	289.053440	159.7
[M+HCOO]-	351.054381	180.4
[M+CH3COO]-	365.070031	195.1
[M+Na-2H]-	327.030846	168.7
[M]+	306.05563142	168.1
[M]-	306.05672858	168.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.