CID 11085070

4-bromo-3,5-dimethyl-benzonitrile

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

259
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 132.4
[M+Na]+ 231.97323 147.5
[M-H]- 207.97673 137.8
[M+NH4]+ 227.01783 153.3
[M+K]+ 247.94717 135.9
[M+H-H2O]+ 191.98127 126.4
[M+HCOO]- 253.98221 153.2
[M+CH3COO]- 267.99786 197.7
[M+Na-2H]- 229.95868 139.4
[M]+ 208.98346 145.2
[M]- 208.98456 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

No literature data available for this compound.

Patent stripe

patents stripe