CID 3010089

Chembl35047

Structural Information

Molecular Formula
C9H14N2O5
SMILES
CC1=CN(C(=O)NC1=O)COC(CO)CO
InChI
InChI=1S/C9H14N2O5/c1-6-2-11(9(15)10-8(6)14)5-16-7(3-12)4-13/h2,7,12-13H,3-5H2,1H3,(H,10,14,15)
InChIKey
BQFRWTWERQFADT-UHFFFAOYSA-N
Compound name
1-(1,3-dihydroxypropan-2-yloxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

12
Patents

230.09027 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09755 147.2
[M+Na]+ 253.07949 155.9
[M-H]- 229.08299 144.7
[M+NH4]+ 248.12409 160.7
[M+K]+ 269.05343 153.1
[M+H-H2O]+ 213.08753 140.3
[M+HCOO]- 275.08847 164.9
[M+CH3COO]- 289.10412 182.7
[M+Na-2H]- 251.06494 150.6
[M]+ 230.08972 148.8
[M]- 230.09082 148.8
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