CID 211712

3-(3,4-dimethoxyphenethyl)-5-ethylrhodanine

Structural Information

Molecular Formula

C₁₅H₁₉NO₃S₂

SMILES

CCC1C(=O)N(C(=S)S1)CCC2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C15H19NO3S2/c1-4-13-14(17)16(15(20)21-13)8-7-10-5-6-11(18-2)12(9-10)19-3/h5-6,9,13H,4,7-8H2,1-3H3

InChIKey

QWHCKXMMUNILEB-UHFFFAOYSA-N

Compound name

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.08063 Da
Monoisotopic Mass: 3.7
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]+	326.087906	172.3
[M+Na]+	348.069848	181.4
[M-H]-	324.073354	177.9
[M+NH4]+	343.114453	188.5
[M+K]+	364.043788	176.1
[M+H-H2O]+	308.077890	166.0
[M+HCOO]-	370.078831	183.4
[M+CH3COO]-	384.094481	206.5
[M+Na-2H]-	346.055296	167.7
[M]+	325.08008142	178.4
[M]-	325.08117858	178.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.