CID 1071850

557069-69-9

Structural Information

Molecular Formula

C₁₈H₂₀N₄O₄S

SMILES

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

InChI

InChI=1S/C18H20N4O4S/c1-4-22-17(14-6-5-9-26-14)20-21-18(22)27-11-16(23)19-13-8-7-12(24-2)10-15(13)25-3/h5-10H,4,11H2,1-3H3,(H,19,23)

InChIKey

CXFCRDHMCULTFP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 388.1205 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]+	389.127776	189.7
[M+Na]+	411.109718	199.5
[M-H]-	387.113224	198.4
[M+NH4]+	406.154323	200.2
[M+K]+	427.083658	196.5
[M+H-H2O]+	371.117760	181.0
[M+HCOO]-	433.118701	208.6
[M+CH3COO]-	447.134351	218.5
[M+Na-2H]-	409.095166	188.2
[M]+	388.11995142	200.1
[M]-	388.12104858	200.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.