CID 5273930

Oxo-{4-[4-(2-oxo-acetyl)-phenoxy]-phenyl}-acetaldehyde, di-bisulfite

Structural Information

Molecular Formula
C16H14O11S2
SMILES
C1=CC(=CC=C1C(=O)C(O)S(=O)(=O)O)OC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O
InChI
InChI=1S/C16H14O11S2/c17-13(15(19)28(21,22)23)9-1-5-11(6-2-9)27-12-7-3-10(4-8-12)14(18)16(20)29(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26)
InChIKey
PWNKCTGQWWTNEK-UHFFFAOYSA-N
Compound name
1-hydroxy-2-[4-[4-(2-hydroxy-2-sulfoacetyl)phenoxy]phenyl]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.99774 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.00502 189.6
[M+Na]+ 468.98696 191.6
[M-H]- 444.99046 189.4
[M+NH4]+ 464.03156 194.1
[M+K]+ 484.96090 189.2
[M+H-H2O]+ 428.99500 182.7
[M+HCOO]- 490.99594 192.5
[M+CH3COO]- 505.01159 213.8
[M+Na-2H]- 466.97241 191.7
[M]+ 445.99719 193.4
[M]- 445.99829 193.4
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.