CID 68250

2,4-dinitrobenzaldehyde

Structural Information

Molecular Formula
C7H4N2O5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C=O
InChI
InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-4H
InChIKey
ZILXIZUBLXVYPI-UHFFFAOYSA-N
Compound name
2,4-dinitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1248
Patents

196.01202 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.01930 137.7
[M+Na]+ 219.00124 145.1
[M-H]- 195.00474 141.9
[M+NH4]+ 214.04584 154.8
[M+K]+ 234.97518 136.0
[M+H-H2O]+ 179.00928 140.8
[M+HCOO]- 241.01022 164.6
[M+CH3COO]- 255.02587 172.6
[M+Na-2H]- 216.98669 147.1
[M]+ 196.01147 135.7
[M]- 196.01257 135.7
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