CID 3149363

N-(3,5-dimethoxyphenyl)-2-{[5-(furan-2-yl)-4-methyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₄S

SMILES

CN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)OC)OC)C3=CC=CO3

InChI

InChI=1S/C17H18N4O4S/c1-21-16(14-5-4-6-25-14)19-20-17(21)26-10-15(22)18-11-7-12(23-2)9-13(8-11)24-3/h4-9H,10H2,1-3H3,(H,18,22)

InChIKey

ISUVUMVLDSWXCI-UHFFFAOYSA-N

Compound name

N-(3,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 374.1049 Da
Monoisotopic Mass: 1.9
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]+	375.112176	185.4
[M+Na]+	397.094118	195.7
[M-H]-	373.097624	194.3
[M+NH4]+	392.138723	196.5
[M+K]+	413.068058	192.9
[M+H-H2O]+	357.102160	176.9
[M+HCOO]-	419.103101	204.7
[M+CH3COO]-	433.118751	215.6
[M+Na-2H]-	395.079566	184.4
[M]+	374.10435142	195.5
[M]-	374.10544858	195.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.