CID 520718

2,6-dinitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

653
Patents

193.01236 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.01964 147.8
[M+Na]+ 216.00158 156.4
[M-H]- 192.00508 151.0
[M+NH4]+ 211.04618 162.9
[M+K]+ 231.97552 147.5
[M+H-H2O]+ 176.00962 143.4
[M+HCOO]- 238.01056 169.8
[M+CH3COO]- 252.02621 186.0
[M+Na-2H]- 213.98703 155.0
[M]+ 193.01181 140.0
[M]- 193.01291 140.0
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