CID 3796466

539811-30-8

Structural Information

Molecular Formula

C₁₆H₁₅ClN₄S

SMILES

CC1=C(C=CC=C1Cl)NCC2=NNC(=S)N2C3=CC=CC=C3

InChI

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

InChIKey

NTAMWTGWQVIDPR-UHFFFAOYSA-N

Compound name

3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

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	174.4
[M+Na]+	353.059818	185.5
[M-H]-	329.063324	179.9
[M+NH4]+	348.104423	187.0
[M+K]+	369.033758	176.2
[M+H-H2O]+	313.067860	165.7
[M+HCOO]-	375.068801	186.4
[M+CH3COO]-	389.084451	185.0
[M+Na-2H]-	351.045266	174.8
[M]+	330.07005142	176.6
[M]-	330.07114858	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.