CID 4962639

(2-bromo-4,5-diethoxyphenyl)acetonitrile

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

CCOC1=C(C=C(C(=C1)CC#N)Br)OCC

InChI

InChI=1S/C12H14BrNO2/c1-3-15-11-7-9(5-6-14)10(13)8-12(11)16-4-2/h7-8H,3-5H2,1-2H3

InChIKey

UVTUFXSNVAFMGD-UHFFFAOYSA-N

Compound name

2-(2-bromo-4,5-diethoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 283.02078 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	284.028056	148.8
[M+Na]+	306.009998	162.5
[M-H]-	282.013504	153.6
[M+NH4]+	301.054603	167.0
[M+K]+	321.983938	151.2
[M+H-H2O]+	266.018040	141.8
[M+HCOO]-	328.018981	169.1
[M+CH3COO]-	342.034631	208.6
[M+Na-2H]-	303.995446	154.4
[M]+	283.02023142	164.8
[M]-	283.02132858	164.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.