CID 6450714

Etmtc

Structural Information

Molecular Formula

C₁₄H₁₈O₄S

SMILES

CCOC(=S)/C=C/C1=CC(=C(C(=C1)OC)OC)OC

InChI

InChI=1S/C14H18O4S/c1-5-18-13(19)7-6-10-8-11(15-2)14(17-4)12(9-10)16-3/h6-9H,5H2,1-4H3/b7-6+

InChIKey

JUABUGKQZWXRLB-VOTSOKGWSA-N

Compound name

O-ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 282.0926 Da
Monoisotopic Mass: 3.1
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]+	283.09988	162.6
[M+Na]+	305.08182	170.6
[M-H]-	281.08532	166.5
[M+NH4]+	300.12642	179.7
[M+K]+	321.05576	167.9
[M+H-H2O]+	265.08986	156.1
[M+HCOO]-	327.09080	180.4
[M+CH3COO]-	341.10645	199.5
[M+Na-2H]-	303.06727	162.1
[M]+	282.09205	171.2
[M]-	282.09315	171.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.