CID 63990548

3-(1-bromoethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

208.98401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.991286 135.4
[M+Na]+ 231.973228 148.8
[M-H]- 207.976734 140.2
[M+NH4]+ 227.017833 155.7
[M+K]+ 247.947168 137.3
[M+H-H2O]+ 191.981270 129.1
[M+HCOO]- 253.982211 155.3
[M+CH3COO]- 267.997861 196.5
[M+Na-2H]- 229.958676 142.3
[M]+ 208.98346142 147.0
[M]- 208.98455858 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

No literature data available for this compound.

Patent stripe

patents stripe