CID 533870

3,4-dinitrobenzonitrile

Structural Information

Molecular Formula
C7H3N3O4
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H3N3O4/c8-4-5-1-2-6(9(11)12)7(3-5)10(13)14/h1-3H
InChIKey
QXFXDEHCVXHEBX-UHFFFAOYSA-N
Compound name
3,4-dinitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

193.01236 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.01964 142.6
[M+Na]+ 216.00158 155.3
[M+NH4]+ 211.04618 146.7
[M+K]+ 231.97552 151.4
[M-H]- 192.00508 139.3
[M+Na-2H]- 213.98703 145.6
[M]+ 193.01181 142.4
[M]- 193.01291 142.4
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