CID 2870310

332109-94-1

Structural Information

Molecular Formula
C20H17N3OS
SMILES
C1CC1C(=O)CSC2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C20H17N3OS/c24-17(14-11-12-14)13-25-20-21-18(15-7-3-1-4-8-15)19(22-23-20)16-9-5-2-6-10-16/h1-10,14H,11-13H2
InChIKey
GSKLTHLRBKSFCS-UHFFFAOYSA-N
Compound name
1-cyclopropyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.10922 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.116496 182.2
[M+Na]+ 370.098438 191.3
[M-H]- 346.101944 190.6
[M+NH4]+ 365.143043 186.7
[M+K]+ 386.072378 183.8
[M+H-H2O]+ 330.106480 171.3
[M+HCOO]- 392.107421 197.7
[M+CH3COO]- 406.123071 191.2
[M+Na-2H]- 368.083886 184.4
[M]+ 347.10867142 185.4
[M]- 347.10976858 185.4
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.