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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe