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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15364 198.9
[M+Na]+ 453.13558 204.5
[M-H]- 429.13908 204.6
[M+NH4]+ 448.18018 202.4
[M+K]+ 469.10952 195.4
[M+H-H2O]+ 413.14362 187.1
[M+HCOO]- 475.14456 211.0
[M+CH3COO]- 489.16021 205.5
[M+Na-2H]- 451.12103 201.9
[M]+ 430.14581 198.5
[M]- 430.14691 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.