CID 3362201

3,4-dinitrobenzaldehyde

Structural Information

Molecular Formula
C7H4N2O5
SMILES
C1=CC(=C(C=C1C=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H
InChIKey
HWEAXMDJIUCDRB-UHFFFAOYSA-N
Compound name
3,4-dinitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

196.01202 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.01930 143.9
[M+Na]+ 219.00124 151.0
[M+NH4]+ 214.04584 153.1
[M+K]+ 234.97518 161.1
[M-H]- 195.00474 143.4
[M+Na-2H]- 216.98669 145.2
[M]+ 196.01147 146.0
[M]- 196.01257 146.0
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