CID 135608291

497823-76-4

Structural Information

Molecular Formula

C₁₅H₁₃N₅O₂S

SMILES

COC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3)O

InChI

InChI=1S/C15H13N5O2S/c1-22-13-8-10(5-6-12(13)21)9-17-20-14(18-19-15(20)23)11-4-2-3-7-16-11/h2-9,21H,1H3,(H,19,23)/b17-9+

InChIKey

CGONAPCVVKNSPB-RQZCQDPDSA-N

Compound name

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.079 Da
Monoisotopic Mass: 2.1
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]+	328.086276	174.2
[M+Na]+	350.068218	185.1
[M-H]-	326.071724	179.0
[M+NH4]+	345.112823	184.5
[M+K]+	366.042158	177.5
[M+H-H2O]+	310.076260	164.6
[M+HCOO]-	372.077201	190.5
[M+CH3COO]-	386.092851	184.6
[M+Na-2H]-	348.053666	175.8
[M]+	327.07845142	176.5
[M]-	327.07954858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.