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]+ 304.14781 168.1
[M+Na]+ 326.12975 175.8
[M-H]- 302.13325 170.5
[M+NH4]+ 321.17435 182.8
[M+K]+ 342.10369 169.1
[M+H-H2O]+ 286.13779 159.8
[M+HCOO]- 348.13873 176.7
[M+CH3COO]- 362.15438 177.4
[M+Na-2H]- 324.11520 169.0
[M]+ 303.13998 164.9
[M]- 303.14108 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.