CID 320411

3-(2-bromo-4,5-dimethoxyphenyl)propanenitrile

Structural Information

Molecular Formula
C11H12BrNO2
SMILES
COC1=C(C=C(C(=C1)CCC#N)Br)OC
InChI
InChI=1S/C11H12BrNO2/c1-14-10-6-8(4-3-5-13)9(12)7-11(10)15-2/h6-7H,3-4H2,1-2H3
InChIKey
PKRKQYZQPMFUJG-UHFFFAOYSA-N
Compound name
3-(2-bromo-4,5-dimethoxyphenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

128
Patents

269.00513 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.012406 144.8
[M+Na]+ 291.994348 158.8
[M-H]- 267.997854 149.7
[M+NH4]+ 287.038953 163.4
[M+K]+ 307.968288 147.8
[M+H-H2O]+ 252.002390 137.9
[M+HCOO]- 314.003331 165.4
[M+CH3COO]- 328.018981 206.1
[M+Na-2H]- 289.979796 150.8
[M]+ 269.00458142 160.5
[M]- 269.00567858 160.5
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

patents stripe