CID 5273931

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

Structural Information

Molecular Formula
C14H12O5S2
SMILES
C1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O
InChI
InChI=1S/C14H12O5S2/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
ATKFNICEPQRVGS-UHFFFAOYSA-N
Compound name
1-hydroxy-2-oxo-2-(4-phenylsulfanylphenyl)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.0126 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.01988 169.3
[M+Na]+ 347.00182 175.4
[M-H]- 323.00532 172.7
[M+NH4]+ 342.04642 181.8
[M+K]+ 362.97576 169.9
[M+H-H2O]+ 307.00986 162.7
[M+HCOO]- 369.01080 178.0
[M+CH3COO]- 383.02645 196.7
[M+Na-2H]- 344.98727 170.8
[M]+ 324.01205 171.3
[M]- 324.01315 171.3
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.