CID 20062

3,5-dinitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

3
References

443
Patents

193.01236 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe