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]+ 180.029126 132.3
[M+Na]+ 202.011068 140.1
[M-H]- 178.014574 136.5
[M+NH4]+ 197.055673 151.4
[M+K]+ 217.985008 135.0
[M+H-H2O]+ 162.019110 131.3
[M+HCOO]- 224.020051 158.3
[M+CH3COO]- 238.035701 173.5
[M+Na-2H]- 199.996516 140.1
[M]+ 179.02130142 132.0
[M]- 179.02239858 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.