CID 20305665

4-amino-3-bromo-5-nitrobenzonitrile

Structural Information

Molecular Formula
C7H4BrN3O2
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)C#N
InChI
InChI=1S/C7H4BrN3O2/c8-5-1-4(3-9)2-6(7(5)10)11(12)13/h1-2H,10H2
InChIKey
CXFJPTGXTQYIPO-UHFFFAOYSA-N
Compound name
4-amino-3-bromo-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

240.94868 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.955956 144.7
[M+Na]+ 263.937898 157.7
[M-H]- 239.941404 149.0
[M+NH4]+ 258.982503 162.4
[M+K]+ 279.911838 143.0
[M+H-H2O]+ 223.945940 140.8
[M+HCOO]- 285.946881 166.6
[M+CH3COO]- 299.962531 197.1
[M+Na-2H]- 261.923346 151.3
[M]+ 240.94813142 154.4
[M]- 240.94922858 154.4
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