CID 21525431

5-bromo-2-chlorobenzonitrile

Structural Information

Molecular Formula
C7H3BrClN
SMILES
C1=CC(=C(C=C1Br)C#N)Cl
InChI
InChI=1S/C7H3BrClN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
InChIKey
NKDMQBUJOXQVEA-UHFFFAOYSA-N
Compound name
5-bromo-2-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

214.91374 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.92102 130.6
[M+Na]+ 237.90296 146.8
[M-H]- 213.90646 135.8
[M+NH4]+ 232.94756 151.8
[M+K]+ 253.87690 133.5
[M+H-H2O]+ 197.91100 125.6
[M+HCOO]- 259.91194 148.1
[M+CH3COO]- 273.92759 194.9
[M+Na-2H]- 235.88841 138.8
[M]+ 214.91319 144.1
[M]- 214.91429 144.1
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