CID 87173

2-amino-3-bromo-5-nitrobenzonitrile

Structural Information

Molecular Formula
C7H4BrN3O2
SMILES
C1=C(C=C(C(=C1C#N)N)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
InChIKey
MUHLVSZIVTURCZ-UHFFFAOYSA-N
Compound name
2-amino-3-bromo-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

565
Patents

240.94868 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.95596 144.7
[M+Na]+ 263.93790 157.7
[M-H]- 239.94140 149.0
[M+NH4]+ 258.98250 162.4
[M+K]+ 279.91184 143.0
[M+H-H2O]+ 223.94594 140.8
[M+HCOO]- 285.94688 166.6
[M+CH3COO]- 299.96253 197.1
[M+Na-2H]- 261.92335 151.3
[M]+ 240.94813 154.4
[M]- 240.94923 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

literature stripe

Patent stripe

patents stripe