CID 1995061

586989-80-2

Structural Information

Molecular Formula

C₁₉H₂₀N₄O₃S₂

SMILES

COC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3)OC

InChI

InChI=1S/C19H20N4O3S2/c1-4-7-23-18(16-6-5-8-27-16)21-22-19(23)28-12-17(24)20-13-9-14(25-2)11-15(10-13)26-3/h4-6,8-11H,1,7,12H2,2-3H3,(H,20,24)

InChIKey

JBYNKRXSPMSSID-UHFFFAOYSA-N

Compound name

N-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 416.0977 Da
Monoisotopic Mass: 3.2
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]+	417.104976	195.7
[M+Na]+	439.086918	205.9
[M-H]-	415.090424	203.3
[M+NH4]+	434.131523	206.9
[M+K]+	455.060858	199.4
[M+H-H2O]+	399.094960	187.7
[M+HCOO]-	461.095901	209.9
[M+CH3COO]-	475.111551	222.2
[M+Na-2H]-	437.072366	192.0
[M]+	416.09715142	204.9
[M]-	416.09824858	204.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.