CID 3109203

Brn 5588928

Structural Information

Molecular Formula
C17H16N2OS
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)NC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2OS/c1-10-7-8-12-13(9-10)21-17-14(12)16(20)18-15(19-17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19,20)
InChIKey
BXLKPLDFHGMOBF-UHFFFAOYSA-N
Compound name
7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.09833 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 165.6
[M+Na]+ 319.08755 181.6
[M+NH4]+ 314.13215 175.5
[M+K]+ 335.06149 172.5
[M-H]- 295.09105 170.4
[M+Na-2H]- 317.07300 172.9
[M]+ 296.09778 169.9
[M]- 296.09888 169.9
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.