CID 2803690

Cds1_000461

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃S

SMILES

COC1=CC(=CC(=C1OC)OC)C=C(C#N)C(=S)N

InChI

InChI=1S/C13H14N2O3S/c1-16-10-5-8(4-9(7-14)13(15)19)6-11(17-2)12(10)18-3/h4-6H,1-3H3,(H2,15,19)

InChIKey

QRTVQOCXVYUFQB-UHFFFAOYSA-N

Compound name

2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 278.0725 Da
Monoisotopic Mass: 1.7
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]+	279.079776	167.4
[M+Na]+	301.061718	176.5
[M-H]-	277.065224	170.9
[M+NH4]+	296.106323	182.1
[M+K]+	317.035658	173.7
[M+H-H2O]+	261.069760	154.5
[M+HCOO]-	323.070701	181.3
[M+CH3COO]-	337.086351	211.7
[M+Na-2H]-	299.047166	165.5
[M]+	278.07195142	166.2
[M]-	278.07304858	166.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.