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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09584 171.4
[M+Na]+ 353.07778 178.8
[M-H]- 329.08128 173.6
[M+NH4]+ 348.12238 184.4
[M+K]+ 369.05172 174.8
[M+H-H2O]+ 313.08582 165.3
[M+HCOO]- 375.08676 180.6
[M+CH3COO]- 389.10241 197.7
[M+Na-2H]- 351.06323 172.4
[M]+ 330.08801 171.0
[M]- 330.08911 171.0
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.