CID 3054027

Brn 1006886

Structural Information

Molecular Formula
C17H16N2OS
SMILES
CC1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2OS/c1-10-7-8-13-12(9-10)14-16(20)18-15(19-17(14)21-13)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19,20)
InChIKey
DIBARRHRXMPWSM-UHFFFAOYSA-N
Compound name
6-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

0
References

0
Patents

296.09833 Da
Monoisotopic Mass

3.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.