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

1330
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.