CID 321736

6890-77-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

179.02185 Da
Monoisotopic Mass

1.6
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

literature stripe

Patent stripe

patents stripe