CID 3033184

60548-42-7

Structural Information

Molecular Formula

C₁₇H₂₁NO₄

SMILES

C/C(=C(/C)\C(=O)NCC#C)/C1=CC(=C(C(=C1)OC)OC)OC

InChI

InChI=1S/C17H21NO4/c1-7-8-18-17(19)12(3)11(2)13-9-14(20-4)16(22-6)15(10-13)21-5/h1,9-10H,8H2,2-6H3,(H,18,19)/b12-11+

InChIKey

LBSHOIJBDGHOHR-VAWYXSNFSA-N

Compound name

(E)-2-methyl-N-prop-2-ynyl-3-(3,4,5-trimethoxyphenyl)but-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 303.14706 Da
Monoisotopic Mass: 2.7
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]+	304.154336	171.7
[M+Na]+	326.136278	179.8
[M-H]-	302.139784	173.7
[M+NH4]+	321.180883	185.0
[M+K]+	342.110218	177.0
[M+H-H2O]+	286.144320	159.0
[M+HCOO]-	348.145261	187.4
[M+CH3COO]-	362.160911	215.1
[M+Na-2H]-	324.121726	169.8
[M]+	303.14651142	170.5
[M]-	303.14760858	170.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.