CID 937351

3-(3-chlorophenyl)-5-((2-methylbenzyl)thio)-4h-1,2,4-triazol-4-amine

Structural Information

Molecular Formula

C₁₆H₁₅ClN₄S

SMILES

CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C16H15ClN4S/c1-11-5-2-3-6-13(11)10-22-16-20-19-15(21(16)18)12-7-4-8-14(17)9-12/h2-9H,10,18H2,1H3

InChIKey

PFRDISMPHJUYQV-UHFFFAOYSA-N

Compound name

3-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 330.0706 Da
Monoisotopic Mass: 4.2
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]+	331.077876	174.7
[M+Na]+	353.059818	186.0
[M-H]-	329.063324	181.1
[M+NH4]+	348.104423	187.9
[M+K]+	369.033758	177.8
[M+H-H2O]+	313.067860	165.7
[M+HCOO]-	375.068801	187.5
[M+CH3COO]-	389.084451	185.8
[M+Na-2H]-	351.045266	174.6
[M]+	330.07005142	178.5
[M]-	330.07114858	178.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.