CID 29939720

3-bromo-4-chlorobenzonitrile

Structural Information

Molecular Formula
C7H3BrClN
SMILES
C1=CC(=C(C=C1C#N)Br)Cl
InChI
InChI=1S/C7H3BrClN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey
GTTSCQCUEKBTNZ-UHFFFAOYSA-N
Compound name
3-bromo-4-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

214.91374 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.921016 130.6
[M+Na]+ 237.902958 146.8
[M-H]- 213.906464 135.8
[M+NH4]+ 232.947563 151.8
[M+K]+ 253.876898 133.5
[M+H-H2O]+ 197.911000 125.6
[M+HCOO]- 259.911941 148.1
[M+CH3COO]- 273.927591 194.9
[M+Na-2H]- 235.888406 138.8
[M]+ 214.91319142 144.1
[M]- 214.91428858 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

literature stripe

Patent stripe

patents stripe