CID 3074575

3-((3-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)-2-hydroxypropyl)amino)phenol

Structural Information

Molecular Formula

C₂₄H₂₂N₄O₂S

SMILES

C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC(CNC3=CC(=CC=C3)O)O)C4=CC=CC=C4

InChI

InChI=1S/C24H22N4O2S/c29-20-13-7-12-19(14-20)25-15-21(30)16-31-24-26-22(17-8-3-1-4-9-17)23(27-28-24)18-10-5-2-6-11-18/h1-14,21,25,29-30H,15-16H2

InChIKey

YJOASIJNKKKTLI-UHFFFAOYSA-N

Compound name

3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 430.14636 Da
Monoisotopic Mass: 4.1
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]+	431.153636	198.9
[M+Na]+	453.135578	204.5
[M-H]-	429.139084	204.6
[M+NH4]+	448.180183	202.4
[M+K]+	469.109518	195.4
[M+H-H2O]+	413.143620	187.1
[M+HCOO]-	475.144561	211.0
[M+CH3COO]-	489.160211	205.5
[M+Na-2H]-	451.121026	201.9
[M]+	430.14581142	198.5
[M]-	430.14690858	198.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.