CID 60155424

3-amino-2-bromobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

195.96361 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.97089 131.1
[M+Na]+ 218.95283 145.1
[M-H]- 194.95633 135.7
[M+NH4]+ 213.99743 151.4
[M+K]+ 234.92677 133.4
[M+H-H2O]+ 178.96087 124.4
[M+HCOO]- 240.96181 152.5
[M+CH3COO]- 254.97746 195.1
[M+Na-2H]- 216.93828 138.5
[M]+ 195.96306 141.2
[M]- 195.96416 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