CID 205810

4h-cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7-tetrahydro-2-phenyl-

Structural Information

Molecular Formula
C15H12N2OS
SMILES
C1CC2=C(C1)SC3=C2C(=O)NC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C15H12N2OS/c18-14-12-10-7-4-8-11(10)19-15(12)17-13(16-14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17,18)
InChIKey
AAIHOQORNARFIA-UHFFFAOYSA-N
Compound name
10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

268.06705 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07433 158.0
[M+Na]+ 291.05627 170.6
[M-H]- 267.05977 164.5
[M+NH4]+ 286.10087 178.1
[M+K]+ 307.03021 164.2
[M+H-H2O]+ 251.06431 152.1
[M+HCOO]- 313.06525 175.2
[M+CH3COO]- 327.08090 171.2
[M+Na-2H]- 289.04172 160.4
[M]+ 268.06650 161.0
[M]- 268.06760 161.0
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.