CID 21834637

4-(1-bromoethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
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 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

No literature data available for this compound.

Patent stripe

patents stripe