CID 2870310

1-cyclopropyl-2-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)ethanone

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]+ 348.11650 182.2
[M+Na]+ 370.09844 191.3
[M-H]- 346.10194 190.6
[M+NH4]+ 365.14304 186.7
[M+K]+ 386.07238 183.8
[M+H-H2O]+ 330.10648 171.3
[M+HCOO]- 392.10742 197.7
[M+CH3COO]- 406.12307 191.2
[M+Na-2H]- 368.08389 184.4
[M]+ 347.10867 185.4
[M]- 347.10977 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.