CID 6878776

478255-31-1

Structural Information

Molecular Formula

C₁₈H₁₇ClN₄OS

SMILES

CCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C18H17ClN4OS/c1-2-10-24-16-8-6-13(7-9-16)12-20-23-17(21-22-18(23)25)14-4-3-5-15(19)11-14/h3-9,11-12H,2,10H2,1H3,(H,22,25)/b20-12+

InChIKey

WZFPFFSMDJOBQR-UDWIEESQSA-N

Compound name

3-(3-chlorophenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-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: 4.8
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	186.4
[M+Na]+	395.070368	197.1
[M-H]-	371.073874	193.0
[M+NH4]+	390.114973	197.8
[M+K]+	411.044308	188.2
[M+H-H2O]+	355.078410	176.8
[M+HCOO]-	417.079351	199.6
[M+CH3COO]-	431.095001	196.6
[M+Na-2H]-	393.055816	186.2
[M]+	372.08060142	191.6
[M]-	372.08169858	191.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.