CID 139595513

Lenacil-sulfuric acid

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₆S

SMILES

C1CCC(CC1)N2C(=O)C3=C(CCC3OS(=O)(=O)O)NC2=O

InChI

InChI=1S/C13H18N2O6S/c16-12-11-9(6-7-10(11)21-22(18,19)20)14-13(17)15(12)8-4-2-1-3-5-8/h8,10H,1-7H2,(H,14,17)(H,18,19,20)

InChIKey

IYLWDRNNWCLRSA-UHFFFAOYSA-N

Compound name

(3-cyclohexyl-2,4-dioxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 330.08856 Da
Monoisotopic Mass: 0.2
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]+	331.095836	171.4
[M+Na]+	353.077778	178.8
[M-H]-	329.081284	173.6
[M+NH4]+	348.122383	184.4
[M+K]+	369.051718	174.8
[M+H-H2O]+	313.085820	165.3
[M+HCOO]-	375.086761	180.6
[M+CH3COO]-	389.102411	197.7
[M+Na-2H]-	351.063226	172.4
[M]+	330.08801142	171.0
[M]-	330.08910858	171.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.