CID 5273912

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

Structural Information

Molecular Formula
C16H14O6S
SMILES
C1=CC(=CC=C1C(=O)C(O)O)SC2=CC=C(C=C2)C(=O)C(O)O
InChI
InChI=1S/C16H14O6S/c17-13(15(19)20)9-1-5-11(6-2-9)23-12-7-3-10(4-8-12)14(18)16(21)22/h1-8,15-16,19-22H
InChIKey
MLRZLIYBNBMAIG-UHFFFAOYSA-N
Compound name
1-[4-[4-(2,2-dihydroxyacetyl)phenyl]sulfanylphenyl]-2,2-dihydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.05112 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05840 172.7
[M+Na]+ 357.04034 176.6
[M-H]- 333.04384 173.7
[M+NH4]+ 352.08494 183.0
[M+K]+ 373.01428 172.8
[M+H-H2O]+ 317.04838 165.8
[M+HCOO]- 379.04932 182.6
[M+CH3COO]- 393.06497 199.4
[M+Na-2H]- 355.02579 170.1
[M]+ 334.05057 172.8
[M]- 334.05167 172.8
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.