CID 24835487

Brn 5579429

Structural Information

Molecular Formula
C17H16N2OS
SMILES
CC1CCCC2=C1C3=C(S2)N=C(NC3=O)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2OS/c1-10-6-5-9-12-13(10)14-16(20)18-15(19-17(14)21-12)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,18,19,20)
InChIKey
ZELLKRVVJBJHGA-UHFFFAOYSA-N
Compound name
5-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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 165.9
[M+Na]+ 319.08755 177.1
[M-H]- 295.09105 171.3
[M+NH4]+ 314.13215 182.9
[M+K]+ 335.06149 169.7
[M+H-H2O]+ 279.09559 158.6
[M+HCOO]- 341.09653 179.8
[M+CH3COO]- 355.11218 177.5
[M+Na-2H]- 317.07300 168.7
[M]+ 296.09778 167.2
[M]- 296.09888 167.2
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.