CID 512003

57741-91-0

Structural Information

Molecular Formula
C13H20N2O5
SMILES
CCCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C13H20N2O5/c1-2-3-4-8-6-15(13(19)14-12(8)18)11-5-9(17)10(7-16)20-11/h6,9-11,16-17H,2-5,7H2,1H3,(H,14,18,19)/t9-,10+,11+/m0/s1
InChIKey
VIUINAIJMUWGLY-HBNTYKKESA-N
Compound name
5-butyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

284.1372 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14448 163.9
[M+Na]+ 307.12642 172.1
[M-H]- 283.12992 165.2
[M+NH4]+ 302.17102 175.9
[M+K]+ 323.10036 168.7
[M+H-H2O]+ 267.13446 156.6
[M+HCOO]- 329.13540 179.6
[M+CH3COO]- 343.15105 193.1
[M+Na-2H]- 305.11187 163.8
[M]+ 284.13665 164.4
[M]- 284.13775 164.4
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