CID 139596635

Lenacil polar 3

Structural Information

Molecular Formula
C7H10N2O6S
SMILES
C1CC(=C(C1)OS(=O)(=O)O)C(=O)NC(=O)N
InChI
InChI=1S/C7H10N2O6S/c8-7(11)9-6(10)4-2-1-3-5(4)15-16(12,13)14/h1-3H2,(H,12,13,14)(H3,8,9,10,11)
InChIKey
PNXJQXFXVRRRKK-UHFFFAOYSA-N
Compound name
[2-(carbamoylcarbamoyl)cyclopenten-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

250.02596 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.03324 149.9
[M+Na]+ 273.01518 155.6
[M-H]- 249.01868 151.7
[M+NH4]+ 268.05978 167.0
[M+K]+ 288.98912 154.5
[M+H-H2O]+ 233.02322 144.2
[M+HCOO]- 295.02416 167.1
[M+CH3COO]- 309.03981 187.9
[M+Na-2H]- 271.00063 151.1
[M]+ 250.02541 150.2
[M]- 250.02651 150.2
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.