CID 23498524

2-bromo-4-chlorobenzonitrile

Structural Information

Molecular Formula
C7H3BrClN
SMILES
C1=CC(=C(C=C1Cl)Br)C#N
InChI
InChI=1S/C7H3BrClN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey
PEAQTMSQUXACRN-UHFFFAOYSA-N
Compound name
2-bromo-4-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

385
Patents

214.91374 Da
Monoisotopic Mass

3.0
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

No literature data available for this compound.

Patent stripe

patents stripe