CID 89599

2-cyanobenzyl bromide

Structural Information

Molecular Formula
C8H6BrN
SMILES
C1=CC=C(C(=C1)CBr)C#N
InChI
InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKey
QGXNHCXKWFNKCG-UHFFFAOYSA-N
Compound name
2-(bromomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3777
Patents

194.96835 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.97563 134.0
[M+Na]+ 217.95757 138.8
[M+NH4]+ 213.00217 137.1
[M+K]+ 233.93151 134.7
[M-H]- 193.96107 129.2
[M+Na-2H]- 215.94302 136.9
[M]+ 194.96780 131.7
[M]- 194.96890 131.7
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