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

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]+	251.033236	149.9
[M+Na]+	273.015178	155.6
[M-H]-	249.018684	151.7
[M+NH4]+	268.059783	167.0
[M+K]+	288.989118	154.5
[M+H-H2O]+	233.023220	144.2
[M+HCOO]-	295.024161	167.1
[M+CH3COO]-	309.039811	187.9
[M+Na-2H]-	271.000626	151.1
[M]+	250.02541142	150.2
[M]-	250.02650858	150.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.