CID 57234

97378-12-6

Structural Information

Molecular Formula

C₁₄H₁₂O₆S

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O

InChI

InChI=1S/C14H12O6S/c15-13(14(16)21(17,18)19)10-6-8-12(9-7-10)20-11-4-2-1-3-5-11/h1-9,14,16H,(H,17,18,19)

InChIKey

FEULADQGUJQMQF-UHFFFAOYSA-N

Compound name

1-hydroxy-2-oxo-2-(4-phenoxyphenyl)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 308.03546 Da
Monoisotopic Mass: 1.5
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]+	309.042736	165.1
[M+Na]+	331.024678	171.3
[M-H]-	307.028184	169.2
[M+NH4]+	326.069283	178.0
[M+K]+	346.998618	168.1
[M+H-H2O]+	291.032720	158.2
[M+HCOO]-	353.033661	179.5
[M+CH3COO]-	367.049311	194.4
[M+Na-2H]-	329.010126	168.0
[M]+	308.03491142	167.8
[M]-	308.03600858	167.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.