CID 10910795

4-bromo-2,6-dimethylbenzonitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=CC(=CC(=C1C#N)C)Br
InChI
InChI=1S/C9H8BrN/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4H,1-2H3
InChIKey
LAYDFDMDUCVHBO-UHFFFAOYSA-N
Compound name
4-bromo-2,6-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

208.98401 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.991286 132.4
[M+Na]+ 231.973228 147.5
[M-H]- 207.976734 137.8
[M+NH4]+ 227.017833 153.3
[M+K]+ 247.947168 135.9
[M+H-H2O]+ 191.981270 126.4
[M+HCOO]- 253.982211 153.2
[M+CH3COO]- 267.997861 197.7
[M+Na-2H]- 229.958676 139.4
[M]+ 208.98346142 145.2
[M]- 208.98455858 145.2
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