CID 16008

4-chloro-3,5-dinitrobenzonitrile

Structural Information

Molecular Formula
C7H2ClN3O4
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N
InChI
InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
InChIKey
SCGDEDHSPCXGEC-UHFFFAOYSA-N
Compound name
4-chloro-3,5-dinitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

145
Patents

226.97339 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.98067 154.8
[M+Na]+ 249.96261 164.4
[M-H]- 225.96611 157.8
[M+NH4]+ 245.00721 169.6
[M+K]+ 265.93655 154.1
[M+H-H2O]+ 209.97065 151.8
[M+HCOO]- 271.97159 172.9
[M+CH3COO]- 285.98724 190.3
[M+Na-2H]- 247.94806 160.9
[M]+ 226.97284 149.2
[M]- 226.97394 149.2
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