CID 302558

98841-65-7

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

COC1=C(C=C(C=C1)CCNC(=O)CC#N)OC

InChI

InChI=1S/C13H16N2O3/c1-17-11-4-3-10(9-12(11)18-2)6-8-15-13(16)5-7-14/h3-4,9H,5-6,8H2,1-2H3,(H,15,16)

InChIKey

NMUPQXBMCWDTSX-UHFFFAOYSA-N

Compound name

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 248.11609 Da
Monoisotopic Mass: 0.9
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]+	249.12337	156.9
[M+Na]+	271.10531	167.1
[M+NH4]+	266.14991	160.1
[M+K]+	287.07925	158.4
[M-H]-	247.10881	150.9
[M+Na-2H]-	269.09076	159.2
[M]+	248.11554	155.6
[M]-	248.11664	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe