CID 11085070

4-bromo-3,5-dimethylbenzonitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=CC(=CC(=C1Br)C)C#N
InChI
InChI=1S/C9H8BrN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3
InChIKey
AVXHSMPHQGFXRG-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

257
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

No literature data available for this compound.

Patent stripe

patents stripe