CID 6889555

4-((2-chlorobenzylidene)amino)-5-(3-isopropoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₁₈H₁₇ClN₄OS

SMILES

CC(C)OC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3Cl

InChI

InChI=1S/C18H17ClN4OS/c1-12(2)24-15-8-5-7-13(10-15)17-21-22-18(25)23(17)20-11-14-6-3-4-9-16(14)19/h3-12H,1-2H3,(H,22,25)/b20-11+

InChIKey

AYUHTQHDEMVMKK-RGVLZGJSSA-N

Compound name

4-[(E)-(2-chlorophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.08115 Da
Monoisotopic Mass: 4.7
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]+	373.088426	186.2
[M+Na]+	395.070368	196.5
[M-H]-	371.073874	193.0
[M+NH4]+	390.114973	197.6
[M+K]+	411.044308	188.2
[M+H-H2O]+	355.078410	176.8
[M+HCOO]-	417.079351	198.4
[M+CH3COO]-	431.095001	196.3
[M+Na-2H]-	393.055816	185.1
[M]+	372.08060142	190.9
[M]-	372.08169858	190.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.