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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04274 165.1
[M+Na]+ 331.02468 171.3
[M-H]- 307.02818 169.2
[M+NH4]+ 326.06928 178.0
[M+K]+ 346.99862 168.1
[M+H-H2O]+ 291.03272 158.2
[M+HCOO]- 353.03366 179.5
[M+CH3COO]- 367.04931 194.4
[M+Na-2H]- 329.01013 168.0
[M]+ 308.03491 167.8
[M]- 308.03601 167.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.