CID 135558888

478254-57-8

Structural Information

Molecular Formula

C₁₇H₁₅ClN₄O₃S

SMILES

COC1=CC(=CC(=C1O)OC)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl

InChI

InChI=1S/C17H15ClN4O3S/c1-24-13-7-10(8-14(25-2)15(13)23)9-19-22-16(20-21-17(22)26)11-5-3-4-6-12(11)18/h3-9,23H,1-2H3,(H,21,26)/b19-9+

InChIKey

YVCQTJGIGDSAPX-DJKKODMXSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 390.05533 Da
Monoisotopic Mass: 3.5
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]+	391.062606	188.5
[M+Na]+	413.044548	200.2
[M-H]-	389.048054	194.8
[M+NH4]+	408.089153	198.8
[M+K]+	429.018488	192.1
[M+H-H2O]+	373.052590	179.8
[M+HCOO]-	435.053531	200.9
[M+CH3COO]-	449.069181	198.7
[M+Na-2H]-	411.029996	187.5
[M]+	390.05478142	195.2
[M]-	390.05587858	195.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.