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

21
Patents

193.01236 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.019636 147.8
[M+Na]+ 216.001578 156.4
[M-H]- 192.005084 151.0
[M+NH4]+ 211.046183 162.9
[M+K]+ 231.975518 147.5
[M+H-H2O]+ 176.009620 143.4
[M+HCOO]- 238.010561 169.8
[M+CH3COO]- 252.026211 186.0
[M+Na-2H]- 213.987026 155.0
[M]+ 193.01181142 140.0
[M]- 193.01290858 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