CID 1515279

4-amino-3-bromobenzonitrile

Structural Information

Molecular Formula
C7H5BrN2
SMILES
C1=CC(=C(C=C1C#N)Br)N
InChI
InChI=1S/C7H5BrN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
InChIKey
POESQIHWIIWNJL-UHFFFAOYSA-N
Compound name
4-amino-3-bromobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

195.96361 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.970886 131.1
[M+Na]+ 218.952828 145.1
[M-H]- 194.956334 135.7
[M+NH4]+ 213.997433 151.4
[M+K]+ 234.926768 133.4
[M+H-H2O]+ 178.960870 124.4
[M+HCOO]- 240.961811 152.5
[M+CH3COO]- 254.977461 195.1
[M+Na-2H]- 216.938276 138.5
[M]+ 195.96306142 141.2
[M]- 195.96415858 141.2
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