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]+ 253.11829 154.1
[M+Na]+ 275.10023 164.0
[M-H]- 251.10373 156.8
[M+NH4]+ 270.14483 171.7
[M+K]+ 291.07417 160.9
[M+H-H2O]+ 235.10827 148.7
[M+HCOO]- 297.10921 170.5
[M+CH3COO]- 311.12486 189.5
[M+Na-2H]- 273.08568 155.3
[M]+ 252.11046 155.0
[M]- 252.11156 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.