CID 3759247

573930-36-6

Structural Information

Molecular Formula

C₁₉H₂₀N₄O₂S

SMILES

CC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3)C

InChI

InChI=1S/C19H20N4O2S/c1-4-7-23-18(16-6-5-8-25-16)21-22-19(23)26-12-17(24)20-15-10-13(2)9-14(3)11-15/h4-6,8-11H,1,7,12H2,2-3H3,(H,20,24)

InChIKey

SQRUDCJVBQMCSE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 368.1307 Da
Monoisotopic Mass: 3.4
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]+	369.137976	188.4
[M+Na]+	391.119918	198.8
[M-H]-	367.123424	197.0
[M+NH4]+	386.164523	200.0
[M+K]+	407.093858	193.7
[M+H-H2O]+	351.127960	179.8
[M+HCOO]-	413.128901	206.9
[M+CH3COO]-	427.144551	199.5
[M+Na-2H]-	389.105366	185.9
[M]+	368.13015142	195.9
[M]-	368.13124858	195.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.