CID 1081732

603978-90-1

Structural Information

Molecular Formula

C₁₇H₁₇ClN₄O₂S

SMILES

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

InChI

InChI=1S/C17H17ClN4O2S/c1-3-22-16(14-5-4-8-24-14)20-21-17(22)25-10-15(23)19-13-9-12(18)7-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,19,23)

InChIKey

ITRYXWZQNAGXLG-UHFFFAOYSA-N

Compound name

N-(5-chloro-2-methylphenyl)-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: 376.07608 Da
Monoisotopic Mass: 3.2
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]+	377.083356	187.6
[M+Na]+	399.065298	199.1
[M-H]-	375.068804	196.2
[M+NH4]+	394.109903	199.7
[M+K]+	415.039238	193.7
[M+H-H2O]+	359.073340	179.4
[M+HCOO]-	421.074281	201.7
[M+CH3COO]-	435.089931	198.9
[M+Na-2H]-	397.050746	185.4
[M]+	376.07553142	196.9
[M]-	376.07662858	196.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.