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

26
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 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

No literature data available for this compound.

Patent stripe

patents stripe