CID 210052

20886-96-8

Structural Information

Molecular Formula
C16H21N3OS
SMILES
C1CCN(CC1)CC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2
InChI
InChI=1S/C16H21N3OS/c20-15-14-11-6-2-3-7-12(11)21-16(14)18-13(17-15)10-19-8-4-1-5-9-19/h1-10H2,(H,17,18,20)
InChIKey
IWVIFYLUTNWQIY-UHFFFAOYSA-N
Compound name
2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

303.14053 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.147806 168.1
[M+Na]+ 326.129748 175.8
[M-H]- 302.133254 170.5
[M+NH4]+ 321.174353 182.8
[M+K]+ 342.103688 169.1
[M+H-H2O]+ 286.137790 159.8
[M+HCOO]- 348.138731 176.7
[M+CH3COO]- 362.154381 177.4
[M+Na-2H]- 324.115196 169.0
[M]+ 303.13998142 164.9
[M]- 303.14107858 164.9
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.