CID 1071847

557069-65-5

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₃S

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)OC)C3=CC=CO3

InChI

InChI=1S/C17H18N4O3S/c1-3-21-16(14-8-5-9-24-14)19-20-17(21)25-11-15(22)18-12-6-4-7-13(10-12)23-2/h4-10H,3,11H2,1-2H3,(H,18,22)

InChIKey

NDWBKUDJCLPXNJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.10995 Da
Monoisotopic Mass: 2.2
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]+	359.117226	182.1
[M+Na]+	381.099168	192.0
[M-H]-	357.102674	190.6
[M+NH4]+	376.143773	193.8
[M+K]+	397.073108	188.6
[M+H-H2O]+	341.107210	173.4
[M+HCOO]-	403.108151	201.3
[M+CH3COO]-	417.123801	193.6
[M+Na-2H]-	379.084616	181.6
[M]+	358.10940142	190.5
[M]-	358.11049858	190.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.