CID 503316

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

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
CCC1=CN(C(=NC1=O)SC)[C@H]2CC[C@H](O2)CO
InChI
InChI=1S/C12H18N2O3S/c1-3-8-6-14(12(18-2)13-11(8)16)10-5-4-9(7-15)17-10/h6,9-10,15H,3-5,7H2,1-2H3/t9-,10+/m0/s1
InChIKey
HWCILCARYYYVTC-VHSXEESVSA-N
Compound name
5-ethyl-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.10382 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11110 160.0
[M+Na]+ 293.09304 169.2
[M-H]- 269.09654 164.1
[M+NH4]+ 288.13764 174.9
[M+K]+ 309.06698 166.3
[M+H-H2O]+ 253.10108 153.2
[M+HCOO]- 315.10202 173.9
[M+CH3COO]- 329.11767 193.3
[M+Na-2H]- 291.07849 159.0
[M]+ 270.10327 163.6
[M]- 270.10437 163.6
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.