CID 151242

4-nitrophenylglyoxal hydrate

Structural Information

Molecular Formula
C8H5NO4
SMILES
C1=CC(=CC=C1C(=O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H5NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-5H
InChIKey
ILVKBBGIGNSVDO-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

110
Patents

179.02185 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02913 132.3
[M+Na]+ 202.01107 140.1
[M-H]- 178.01457 136.5
[M+NH4]+ 197.05567 151.4
[M+K]+ 217.98501 135.0
[M+H-H2O]+ 162.01911 131.3
[M+HCOO]- 224.02005 158.3
[M+CH3COO]- 238.03570 173.5
[M+Na-2H]- 199.99652 140.1
[M]+ 179.02130 132.0
[M]- 179.02240 132.0
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.