CID 89765

2-amino-3,5-dinitrobenzonitrile

Structural Information

Molecular Formula
C7H4N4O4
SMILES
C1=C(C=C(C(=C1C#N)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H4N4O4/c8-3-4-1-5(10(12)13)2-6(7(4)9)11(14)15/h1-2H,9H2
InChIKey
RIYSFSQPHCAGLS-UHFFFAOYSA-N
Compound name
2-amino-3,5-dinitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

228
Patents

208.02325 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03053 150.6
[M+Na]+ 231.01247 158.9
[M-H]- 207.01597 153.4
[M+NH4]+ 226.05707 164.7
[M+K]+ 246.98641 149.9
[M+H-H2O]+ 191.02051 146.0
[M+HCOO]- 253.02145 172.8
[M+CH3COO]- 267.03710 190.3
[M+Na-2H]- 228.99792 156.8
[M]+ 208.02270 141.5
[M]- 208.02380 141.5
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