CID 54385084

6-amino-3-bromo-2-chlorobenzonitrile

Structural Information

Molecular Formula
C7H4BrClN2
SMILES
C1=CC(=C(C(=C1N)C#N)Cl)Br
InChI
InChI=1S/C7H4BrClN2/c8-5-1-2-6(11)4(3-10)7(5)9/h1-2H,11H2
InChIKey
VCQUJWHUIPJFDH-UHFFFAOYSA-N
Compound name
6-amino-3-bromo-2-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

229.92464 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.931916 136.7
[M+Na]+ 252.913858 152.5
[M-H]- 228.917364 141.5
[M+NH4]+ 247.958463 156.9
[M+K]+ 268.887798 138.9
[M+H-H2O]+ 212.921900 131.0
[M+HCOO]- 274.922841 154.3
[M+CH3COO]- 288.938491 199.3
[M+Na-2H]- 250.899306 143.1
[M]+ 229.92409142 148.8
[M]- 229.92518858 148.8
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