CID 5273932

(4-benzenesulfonyl-phenyl)-oxo-acetaldehyde, bisulfite

Structural Information

Molecular Formula
C14H12O7S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O
InChI
InChI=1S/C14H12O7S2/c15-13(14(16)23(19,20)21)10-6-8-12(9-7-10)22(17,18)11-4-2-1-3-5-11/h1-9,14,16H,(H,19,20,21)
InChIKey
HPLGQZMTUJZFEK-UHFFFAOYSA-N
Compound name
2-[4-(benzenesulfonyl)phenyl]-1-hydroxy-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.00244 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.00972 175.8
[M+Na]+ 378.99166 181.7
[M-H]- 354.99516 179.2
[M+NH4]+ 374.03626 186.5
[M+K]+ 394.96560 177.0
[M+H-H2O]+ 338.99970 169.2
[M+HCOO]- 401.00064 183.6
[M+CH3COO]- 415.01629 200.2
[M+Na-2H]- 376.97711 179.2
[M]+ 356.00189 178.6
[M]- 356.00299 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.