CID 1971712

573694-45-8

Structural Information

Molecular Formula

C₂₃H₂₀N₄O₃S

SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)C4=CC=CO4

InChI

InChI=1S/C23H20N4O3S/c1-2-14-27-22(20-9-6-15-29-20)25-26-23(27)31-16-21(28)24-17-10-12-19(13-11-17)30-18-7-4-3-5-8-18/h2-13,15H,1,14,16H2,(H,24,28)

InChIKey

UEPHFELYFHOVBE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 432.1256 Da
Monoisotopic Mass: 4.2
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]+	433.132876	201.8
[M+Na]+	455.114818	210.5
[M-H]-	431.118324	212.9
[M+NH4]+	450.159423	209.7
[M+K]+	471.088758	205.0
[M+H-H2O]+	415.122860	191.9
[M+HCOO]-	477.123801	220.4
[M+CH3COO]-	491.139451	211.5
[M+Na-2H]-	453.100266	200.5
[M]+	432.12505142	208.8
[M]-	432.12614858	208.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.