CID 1980254

578001-91-9

Structural Information

Molecular Formula

C₁₉H₂₀ClN₅OS

SMILES

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Cl)C)C)C3=CC=CC=N3

InChI

InChI=1S/C19H20ClN5OS/c1-4-25-18(15-7-5-6-8-21-15)23-24-19(25)27-11-16(26)22-17-13(3)9-12(2)10-14(17)20/h5-10H,4,11H2,1-3H3,(H,22,26)

InChIKey

XEUDLAMRXMTFPI-UHFFFAOYSA-N

Compound name

N-(2-chloro-4,6-dimethylphenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 401.1077 Da
Monoisotopic Mass: 3.5
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]+	402.114976	194.2
[M+Na]+	424.096918	204.6
[M-H]-	400.100424	199.9
[M+NH4]+	419.141523	203.4
[M+K]+	440.070858	196.5
[M+H-H2O]+	384.104960	184.2
[M+HCOO]-	446.105901	204.5
[M+CH3COO]-	460.121551	203.5
[M+Na-2H]-	422.082366	192.0
[M]+	401.10715142	200.8
[M]-	401.10824858	200.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.