CID 53406961

49674-16-0

Structural Information

Molecular Formula
C7H5BrN2
SMILES
C1=C(C=C(C=C1N)Br)C#N
InChI
InChI=1S/C7H5BrN2/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,10H2
InChIKey
HPIFDUDZTLRWBV-UHFFFAOYSA-N
Compound name
3-amino-5-bromobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
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

No literature data available for this compound.

Patent stripe

patents stripe