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

111
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 132.8
[M+Na]+ 202.01107 145.7
[M+NH4]+ 197.05567 140.2
[M+K]+ 217.98501 143.3
[M-H]- 178.01457 135.0
[M+Na-2H]- 199.99652 138.9
[M]+ 179.02130 135.0
[M]- 179.02240 135.0
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

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