CID 12725383

2-(4-nitrophenyl)malonaldehyde

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1=CC(=CC=C1C(C=O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,8H
InChIKey
AXZKOZLDEWIJPX-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

193.0375 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 137.3
[M+Na]+ 216.026718 144.6
[M-H]- 192.030224 141.2
[M+NH4]+ 211.071323 155.7
[M+K]+ 232.000658 139.3
[M+H-H2O]+ 176.034760 136.0
[M+HCOO]- 238.035701 162.9
[M+CH3COO]- 252.051351 176.5
[M+Na-2H]- 214.012166 144.5
[M]+ 193.03695142 137.2
[M]- 193.03804858 137.2
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