CID 2012387

618427-10-4

Structural Information

Molecular Formula

C₁₉H₂₀ClN₅O₂S

SMILES

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

InChI

InChI=1S/C19H20ClN5O2S/c1-4-25-18(13-5-7-21-8-6-13)23-24-19(25)28-11-17(26)22-15-9-12(2)14(20)10-16(15)27-3/h5-10H,4,11H2,1-3H3,(H,22,26)

InChIKey

JKNOZXGAGKXUCL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 417.10263 Da
Monoisotopic Mass: 3.0
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]+	418.109906	196.8
[M+Na]+	440.091848	206.8
[M-H]-	416.095354	202.5
[M+NH4]+	435.136453	205.1
[M+K]+	456.065788	199.4
[M+H-H2O]+	400.099890	186.6
[M+HCOO]-	462.100831	207.3
[M+CH3COO]-	476.116481	205.9
[M+Na-2H]-	438.077296	194.8
[M]+	417.10208142	204.6
[M]-	417.10317858	204.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.