CID 492042

Chembl54795

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CN1C(=CC(=O)N(C1=O)C)CC23CCCCC2O3
InChI
InChI=1S/C13H18N2O3/c1-14-9(7-11(16)15(2)12(14)17)8-13-6-4-3-5-10(13)18-13/h7,10H,3-6,8H2,1-2H3
InChIKey
BLJHIAXLXLJCGO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

250.13174 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13902 164.1
[M+Na]+ 273.12096 175.9
[M-H]- 249.12446 170.7
[M+NH4]+ 268.16556 176.0
[M+K]+ 289.09490 173.2
[M+H-H2O]+ 233.12900 156.1
[M+HCOO]- 295.12994 181.3
[M+CH3COO]- 309.14559 197.2
[M+Na-2H]- 271.10641 169.5
[M]+ 250.13119 168.7
[M]- 250.13229 168.7
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.