CID 6477214

1-[(3s,4s)-3,4-bis(hydroxymethyl)tetrahydrothiophen-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H16N2O4S
SMILES
CC1=CN(C(=O)NC1=O)C2[C@@H]([C@H](CS2)CO)CO
InChI
InChI=1S/C11H16N2O4S/c1-6-2-13(11(17)12-9(6)16)10-8(4-15)7(3-14)5-18-10/h2,7-8,10,14-15H,3-5H2,1H3,(H,12,16,17)/t7-,8+,10?/m0/s1
InChIKey
ASVJWEUXMUVNNU-VLCSVPMDSA-N
Compound name
1-[(3S,4S)-3,4-bis(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.08307 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09035 158.9
[M+Na]+ 295.07229 168.2
[M-H]- 271.07579 160.0
[M+NH4]+ 290.11689 173.5
[M+K]+ 311.04623 162.8
[M+H-H2O]+ 255.08033 152.8
[M+HCOO]- 317.08127 171.1
[M+CH3COO]- 331.09692 188.4
[M+Na-2H]- 293.05774 156.4
[M]+ 272.08252 159.1
[M]- 272.08362 159.1
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.