CID 12886548

4-(2-bromoethyl)benzonitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
C1=CC(=CC=C1CCBr)C#N
InChI
InChI=1S/C9H8BrN/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5-6H2
InChIKey
NNNRGWOWXNCGCV-UHFFFAOYSA-N
Compound name
4-(2-bromoethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

855
Patents

208.98401 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.991286 133.8
[M+Na]+ 231.973228 147.5
[M-H]- 207.976734 138.5
[M+NH4]+ 227.017833 154.2
[M+K]+ 247.947168 135.6
[M+H-H2O]+ 191.981270 127.5
[M+HCOO]- 253.982211 154.6
[M+CH3COO]- 267.997861 195.9
[M+Na-2H]- 229.958676 141.9
[M]+ 208.98346142 146.0
[M]- 208.98455858 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

No literature data available for this compound.

Patent stripe

patents stripe