CID 22044

Bromobenzyl cyanide

Structural Information

Molecular Formula
C8H6BrN
SMILES
C1=CC=C(C=C1)C(C#N)Br
InChI
InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H
InChIKey
XUHFBOUSHUEAQZ-UHFFFAOYSA-N
Compound name
2-bromo-2-phenylacetonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2
References

1253
Patents

194.96835 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.97563 132.0
[M+Na]+ 217.95757 145.1
[M-H]- 193.96107 136.6
[M+NH4]+ 213.00217 152.5
[M+K]+ 233.93151 133.7
[M+H-H2O]+ 177.96561 125.7
[M+HCOO]- 239.96655 152.2
[M+CH3COO]- 253.98220 193.1
[M+Na-2H]- 215.94302 140.0
[M]+ 194.96780 143.0
[M]- 194.96890 143.0
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