CID 18414309

2-(4-bromo-3-methylphenyl)acetonitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=C(C=CC(=C1)CC#N)Br
InChI
InChI=1S/C9H8BrN/c1-7-6-8(4-5-11)2-3-9(7)10/h2-3,6H,4H2,1H3
InChIKey
OIBRFAUQTMYQLB-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

208.98401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 136.7
[M+Na]+ 231.97323 141.7
[M+NH4]+ 227.01783 139.7
[M+K]+ 247.94717 137.5
[M-H]- 207.97673 132.0
[M+Na-2H]- 229.95868 139.3
[M]+ 208.98346 134.5
[M]- 208.98456 134.5
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