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

26
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

No literature data available for this compound.

Patent stripe

patents stripe