CID 12056531

2-(5-bromo-2-methylphenyl)acetonitrile

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=C(C=C(C=C1)Br)CC#N
InChI
InChI=1S/C9H8BrN/c1-7-2-3-9(10)6-8(7)4-5-11/h2-3,6H,4H2,1H3
InChIKey
CNMZUCWQQWFUML-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-methylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

208.98401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.991286 133.1
[M+Na]+ 231.973228 147.5
[M-H]- 207.976734 138.2
[M+NH4]+ 227.017833 153.8
[M+K]+ 247.947168 135.8
[M+H-H2O]+ 191.981270 127.0
[M+HCOO]- 253.982211 154.0
[M+CH3COO]- 267.997861 196.8
[M+Na-2H]- 229.958676 140.7
[M]+ 208.98346142 145.6
[M]- 208.98455858 145.6
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