CID 135630533

478256-04-1

Structural Information

Molecular Formula

C₂₀H₁₆N₄OS

SMILES

CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC4=CC=CC=C43)O

InChI

InChI=1S/C20H16N4OS/c1-13-5-4-7-15(11-13)19-22-23-20(26)24(19)21-12-17-16-8-3-2-6-14(16)9-10-18(17)25/h2-12,25H,1H3,(H,23,26)/b21-12+

InChIKey

UIVSZPSLILRLGV-CIAFOILYSA-N

Compound name

4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 360.1045 Da
Monoisotopic Mass: 4.5
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]+	361.111776	184.8
[M+Na]+	383.093718	197.0
[M-H]-	359.097224	192.0
[M+NH4]+	378.138323	196.4
[M+K]+	399.067658	187.5
[M+H-H2O]+	343.101760	175.6
[M+HCOO]-	405.102701	201.8
[M+CH3COO]-	419.118351	195.5
[M+Na-2H]-	381.079166	187.3
[M]+	360.10395142	187.8
[M]-	360.10504858	187.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.