CID 483920

Schembl8997747

Structural Information

Molecular Formula
C12H18N2O4S
SMILES
CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C12H18N2O4S/c1-2-3-7-5-14(12(18)13-11(7)17)10-4-8(16)9(6-15)19-10/h5,8-10,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,10+/m0/s1
InChIKey
FLKWXTHVVIQNHN-IVZWLZJFSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-propylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

286.09872 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10600 163.1
[M+Na]+ 309.08794 171.9
[M-H]- 285.09144 164.0
[M+NH4]+ 304.13254 177.1
[M+K]+ 325.06188 166.4
[M+H-H2O]+ 269.09598 156.8
[M+HCOO]- 331.09692 175.0
[M+CH3COO]- 345.11257 191.3
[M+Na-2H]- 307.07339 160.2
[M]+ 286.09817 163.6
[M]- 286.09927 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

literature stripe

Patent stripe

patents stripe