CID 833735

87752-94-1

Structural Information

Molecular Formula
C17H16N2OS
SMILES
C1CCC2=C(CC1)SC3=C2C(=O)NC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2OS/c20-16-14-12-9-5-2-6-10-13(12)21-17(14)19-15(18-16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19,20)
InChIKey
KBHXDARXJGVERJ-UHFFFAOYSA-N
Compound name
5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.09833 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 169.2
[M+Na]+ 319.08755 178.2
[M-H]- 295.09105 175.6
[M+NH4]+ 314.13215 184.9
[M+K]+ 335.06149 175.1
[M+H-H2O]+ 279.09559 162.7
[M+HCOO]- 341.09653 182.8
[M+CH3COO]- 355.11218 179.9
[M+Na-2H]- 317.07300 171.8
[M]+ 296.09778 166.9
[M]- 296.09888 166.9
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.