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]+ 297.105606 169.2
[M+Na]+ 319.087548 178.2
[M-H]- 295.091054 175.6
[M+NH4]+ 314.132153 184.9
[M+K]+ 335.061488 175.1
[M+H-H2O]+ 279.095590 162.7
[M+HCOO]- 341.096531 182.8
[M+CH3COO]- 355.112181 179.9
[M+Na-2H]- 317.072996 171.8
[M]+ 296.09778142 166.9
[M]- 296.09887858 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.