CID 11658870

Chembl377998

Structural Information

Molecular Formula
C8H11ClN2O5
SMILES
C1=C(C(=O)NC(=O)N1COC(CO)CO)Cl
InChI
InChI=1S/C8H11ClN2O5/c9-6-1-11(8(15)10-7(6)14)4-16-5(2-12)3-13/h1,5,12-13H,2-4H2,(H,10,14,15)
InChIKey
VYHOYJZPTHQAMU-UHFFFAOYSA-N
Compound name
5-chloro-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

250.03564 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04292 145.9
[M+Na]+ 273.02486 155.7
[M-H]- 249.02836 143.5
[M+NH4]+ 268.06946 159.6
[M+K]+ 288.99880 151.4
[M+H-H2O]+ 233.03290 140.1
[M+HCOO]- 295.03384 159.5
[M+CH3COO]- 309.04949 183.5
[M+Na-2H]- 271.01031 149.6
[M]+ 250.03509 149.1
[M]- 250.03619 149.1
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.