CID 663014

575466-99-8

Structural Information

Molecular Formula

C₁₈H₁₈N₄O₃S

SMILES

COC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3

InChI

InChI=1S/C18H18N4O3S/c1-3-10-22-17(15-9-6-11-25-15)20-21-18(22)26-12-16(23)19-13-7-4-5-8-14(13)24-2/h3-9,11H,1,10,12H2,2H3,(H,19,23)

InChIKey

JGEMYTLINIWGNP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 370.10995 Da
Monoisotopic Mass: 2.7
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]+	371.117226	186.2
[M+Na]+	393.099168	195.9
[M-H]-	369.102674	194.6
[M+NH4]+	388.143773	197.3
[M+K]+	409.073108	191.7
[M+H-H2O]+	353.107210	177.4
[M+HCOO]-	415.108151	205.2
[M+CH3COO]-	429.123801	214.4
[M+Na-2H]-	391.084616	185.2
[M]+	370.10940142	194.3
[M]-	370.11049858	194.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.