CID 2870459

330551-85-4

Structural Information

Molecular Formula
C24H19N3O2S
SMILES
C1C(OC2=CC=CC=C2O1)CSC3=NC(=C(N=N3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C24H19N3O2S/c1-3-9-17(10-4-1)22-23(18-11-5-2-6-12-18)26-27-24(25-22)30-16-19-15-28-20-13-7-8-14-21(20)29-19/h1-14,19H,15-16H2
InChIKey
YILLSXMVCAWSFV-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

413.1198 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12708 197.5
[M+Na]+ 436.10902 205.4
[M-H]- 412.11252 207.3
[M+NH4]+ 431.15362 201.5
[M+K]+ 452.08296 199.6
[M+H-H2O]+ 396.11706 184.7
[M+HCOO]- 458.11800 207.8
[M+CH3COO]- 472.13365 205.5
[M+Na-2H]- 434.09447 201.9
[M]+ 413.11925 198.4
[M]- 413.12035 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.