CID 3818738

2-(4-chloro-2-nitrophenyl)malonaldehyde

Structural Information

Molecular Formula
C9H6ClNO4
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])C(C=O)C=O
InChI
InChI=1S/C9H6ClNO4/c10-7-1-2-8(6(4-12)5-13)9(3-7)11(14)15/h1-6H
InChIKey
NYLPVNGQGLWFEA-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-nitrophenyl)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

226.99854 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00582 143.3
[M+Na]+ 249.98776 152.0
[M-H]- 225.99126 147.3
[M+NH4]+ 245.03236 161.5
[M+K]+ 265.96170 144.9
[M+H-H2O]+ 209.99580 143.3
[M+HCOO]- 271.99674 164.3
[M+CH3COO]- 286.01239 181.5
[M+Na-2H]- 247.97321 149.3
[M]+ 226.99799 145.7
[M]- 226.99909 145.7
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

patents stripe