CID 10750927

2-(4-bromophenyl)propanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
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 135.4
[M+Na]+ 231.97323 148.8
[M-H]- 207.97673 140.2
[M+NH4]+ 227.01783 155.7
[M+K]+ 247.94717 137.3
[M+H-H2O]+ 191.98127 129.1
[M+HCOO]- 253.98221 155.3
[M+CH3COO]- 267.99786 196.5
[M+Na-2H]- 229.95868 142.3
[M]+ 208.98346 147.0
[M]- 208.98456 147.0
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