CID 131324327

2-bromo-3,4-dimethylbenzonitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=C(C(=C(C=C1)C#N)Br)C
InChI
InChI=1S/C9H8BrN/c1-6-3-4-8(5-11)9(10)7(6)2/h3-4H,1-2H3
InChIKey
KOMHDSYTLDGMCU-UHFFFAOYSA-N
Compound name
2-bromo-3,4-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.