CID 5273933

Oxo-{4-[4-(2-oxo-acetyl)-benzenesulfonyl]-phenyl}-acetaldehyde, dihydrate

Structural Information

Molecular Formula
C16H14O8S
SMILES
C1=CC(=CC=C1C(=O)C(O)O)S(=O)(=O)C2=CC=C(C=C2)C(=O)C(O)O
InChI
InChI=1S/C16H14O8S/c17-13(15(19)20)9-1-5-11(6-2-9)25(23,24)12-7-3-10(4-8-12)14(18)16(21)22/h1-8,15-16,19-22H
InChIKey
KMQIXLPCMRCYKO-UHFFFAOYSA-N
Compound name
1-[4-[4-(2,2-dihydroxyacetyl)phenyl]sulfonylphenyl]-2,2-dihydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.04092 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04820 176.2
[M+Na]+ 389.03014 180.2
[M-H]- 365.03364 177.3
[M+NH4]+ 384.07474 184.9
[M+K]+ 405.00408 177.5
[M+H-H2O]+ 349.03818 169.5
[M+HCOO]- 411.03912 185.3
[M+CH3COO]- 425.05477 203.3
[M+Na-2H]- 387.01559 175.5
[M]+ 366.04037 177.3
[M]- 366.04147 177.3
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.