CID 58762522

67197-54-0

Structural Information

Molecular Formula
C8H5BrClN
SMILES
C1=CC(=C(C=C1Br)Cl)CC#N
InChI
InChI=1S/C8H5BrClN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey
MXZBZBHXAMJWMY-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-chlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

228.9294 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.93668 134.6
[M+Na]+ 251.91862 150.5
[M-H]- 227.92212 139.8
[M+NH4]+ 246.96322 155.4
[M+K]+ 267.89256 137.0
[M+H-H2O]+ 211.92666 129.5
[M+HCOO]- 273.92760 151.9
[M+CH3COO]- 287.94325 197.4
[M+Na-2H]- 249.90407 142.4
[M]+ 228.92885 148.5
[M]- 228.92995 148.5
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