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

176
Patents

208.98401 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 135.4
[M+Na]+ 231.97323 140.7
[M+NH4]+ 227.01783 138.5
[M+K]+ 247.94717 136.8
[M-H]- 207.97673 130.8
[M+Na-2H]- 229.95868 137.9
[M]+ 208.98346 133.2
[M]- 208.98456 133.2
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

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