CID 489844

1-((1s,4s,5s,7r)-7-hydroxymethyl-2-oxa-bicyclo[2.2.1]hept-5-yl)-5-methyl-1-h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H]([C@@H]2CO3)CO
InChI
InChI=1S/C12H16N2O4/c1-6-3-14(12(17)13-11(6)16)9-2-10-7(4-15)8(9)5-18-10/h3,7-10,15H,2,4-5H2,1H3,(H,13,16,17)/t7-,8-,9-,10-/m0/s1
InChIKey
KPRGFOCYFGMSOU-XKNYDFJKSA-N
Compound name
1-[(1S,4S,5S,7R)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.11101 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 154.1
[M+Na]+ 275.100228 164.0
[M-H]- 251.103734 156.8
[M+NH4]+ 270.144833 171.7
[M+K]+ 291.074168 160.9
[M+H-H2O]+ 235.108270 148.7
[M+HCOO]- 297.109211 170.5
[M+CH3COO]- 311.124861 189.5
[M+Na-2H]- 273.085676 155.3
[M]+ 252.11046142 155.0
[M]- 252.11155858 155.0
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

No patent data available for this compound.