CID 451593

Dioxolane-thymine

Structural Information

Molecular Formula
C9H12N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)CO
InChI
InChI=1S/C9H12N2O5/c1-5-2-11(9(14)10-8(5)13)6-4-15-7(3-12)16-6/h2,6-7,12H,3-4H2,1H3,(H,10,13,14)/t6-,7-/m1/s1
InChIKey
BCAWWPAPHSAUQZ-RNFRBKRXSA-N
Compound name
1-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

329
Patents

228.07462 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08190 146.0
[M+Na]+ 251.06384 155.7
[M-H]- 227.06734 149.6
[M+NH4]+ 246.10844 159.4
[M+K]+ 267.03778 154.8
[M+H-H2O]+ 211.07188 139.1
[M+HCOO]- 273.07282 163.7
[M+CH3COO]- 287.08847 182.4
[M+Na-2H]- 249.04929 149.7
[M]+ 228.07407 147.1
[M]- 228.07517 147.1
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