CID 135630481

2-(((3-mercapto-5-(2-methoxyphenyl)-4h-1,2,4-triazol-4-yl)imino)methyl)phenol

Structural Information

Molecular Formula

C₁₆H₁₄N₄O₂S

SMILES

COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=CC=C3O

InChI

InChI=1S/C16H14N4O2S/c1-22-14-9-5-3-7-12(14)15-18-19-16(23)20(15)17-10-11-6-2-4-8-13(11)21/h2-10,21H,1H3,(H,19,23)/b17-10+

InChIKey

MZTUZSFCOSNARK-LICLKQGHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.08374 Da
Monoisotopic Mass: 2.9
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]+	327.091016	174.2
[M+Na]+	349.072958	184.7
[M-H]-	325.076464	180.2
[M+NH4]+	344.117563	185.9
[M+K]+	365.046898	177.2
[M+H-H2O]+	309.081000	165.1
[M+HCOO]-	371.081941	191.6
[M+CH3COO]-	385.097591	185.0
[M+Na-2H]-	347.058406	175.4
[M]+	326.08319142	176.5
[M]-	326.08428858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.