CID 864849

N-(2-chlorophenyl)-2-[(4,5-dimethyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetamide

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄OS

SMILES

CC1=NN=C(N1C)SCC(=O)NC2=CC=CC=C2Cl

InChI

InChI=1S/C12H13ClN4OS/c1-8-15-16-12(17(8)2)19-7-11(18)14-10-6-4-3-5-9(10)13/h3-6H,7H2,1-2H3,(H,14,18)

InChIKey

HFSZHWSWDWZYMU-UHFFFAOYSA-N

Compound name

N-(2-chlorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 296.04987 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]+	297.057146	164.7
[M+Na]+	319.039088	175.1
[M-H]-	295.042594	168.5
[M+NH4]+	314.083693	179.5
[M+K]+	335.013028	169.3
[M+H-H2O]+	279.047130	156.7
[M+HCOO]-	341.048071	177.3
[M+CH3COO]-	355.063721	201.1
[M+Na-2H]-	317.024536	164.8
[M]+	296.04932142	170.0
[M]-	296.05041858	170.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.