CID 2735611

3-(4-bromophenyl)propanenitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
C1=CC(=CC=C1CCC#N)Br
InChI
InChI=1S/C9H8BrN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKey
QAWLKTDBUQOFEF-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

790
Patents

208.98401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 133.8
[M+Na]+ 231.97323 147.5
[M-H]- 207.97673 138.5
[M+NH4]+ 227.01783 154.2
[M+K]+ 247.94717 135.6
[M+H-H2O]+ 191.98127 127.5
[M+HCOO]- 253.98221 154.6
[M+CH3COO]- 267.99786 195.9
[M+Na-2H]- 229.95868 141.9
[M]+ 208.98346 146.0
[M]- 208.98456 146.0
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