CID 135489574

2-(beta-piperidinoethyl)thio-6-methylpyrimidinone dihydrochloride

Structural Information

Molecular Formula
C12H19N3OS
SMILES
CC1=CC(=O)NC(=N1)SCCN2CCCCC2
InChI
InChI=1S/C12H19N3OS/c1-10-9-11(16)14-12(13-10)17-8-7-15-5-3-2-4-6-15/h9H,2-8H2,1H3,(H,13,14,16)
InChIKey
PQBSVLIYZGEFNT-UHFFFAOYSA-N
Compound name
4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.12488 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13216 157.8
[M+Na]+ 276.11410 170.0
[M+NH4]+ 271.15870 165.2
[M+K]+ 292.08804 161.1
[M-H]- 252.11760 159.9
[M+Na-2H]- 274.09955 163.5
[M]+ 253.12433 160.4
[M]- 253.12543 160.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.