CID 4962358

2-bromo-3-phenylpropanenitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
C1=CC=C(C=C1)CC(C#N)Br
InChI
InChI=1S/C9H8BrN/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9H,6H2
InChIKey
ZCCNNBFUMWEZGE-UHFFFAOYSA-N
Compound name
2-bromo-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

208.98401 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 136.1
[M+Na]+ 231.97323 148.8
[M-H]- 207.97673 140.5
[M+NH4]+ 227.01783 156.1
[M+K]+ 247.94717 137.2
[M+H-H2O]+ 191.98127 129.6
[M+HCOO]- 253.98221 156.0
[M+CH3COO]- 267.99786 195.6
[M+Na-2H]- 229.95868 143.6
[M]+ 208.98346 147.4
[M]- 208.98456 147.4
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