CID 503314

4(1h)-pyrimidinone, 2-(methylthio)-6-propyl-1-[tetrahydro-5-(hydroxymethyl)-2-furanyl]-

Structural Information

Molecular Formula
C13H20N2O3S
SMILES
CCCC1=CC(=O)N=C(N1[C@H]2CC[C@H](O2)CO)SC
InChI
InChI=1S/C13H20N2O3S/c1-3-4-9-7-11(17)14-13(19-2)15(9)12-6-5-10(8-16)18-12/h7,10,12,16H,3-6,8H2,1-2H3/t10-,12+/m0/s1
InChIKey
SFROEOKQLGJNMJ-CMPLNLGQSA-N
Compound name
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-6-propylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.11948 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.12676 164.4
[M+Na]+ 307.10870 173.1
[M-H]- 283.11220 168.3
[M+NH4]+ 302.15330 178.7
[M+K]+ 323.08264 170.0
[M+H-H2O]+ 267.11674 157.4
[M+HCOO]- 329.11768 178.0
[M+CH3COO]- 343.13333 196.2
[M+Na-2H]- 305.09415 162.9
[M]+ 284.11893 168.3
[M]- 284.12003 168.3
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.