CID 139596077

Lenacil polar metabolite 1

Structural Information

Molecular Formula
C11H14N2O5
SMILES
C1CCC(CC1)N2C(=O)C(C(=O)NC2=O)C(=O)O
InChI
InChI=1S/C11H14N2O5/c14-8-7(10(16)17)9(15)13(11(18)12-8)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,16,17)(H,12,14,18)
InChIKey
MLVMQCDPTORYFT-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

254.09027 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.097546 155.6
[M+Na]+ 277.079488 160.6
[M-H]- 253.082994 156.0
[M+NH4]+ 272.124093 167.9
[M+K]+ 293.053428 157.7
[M+H-H2O]+ 237.087530 148.0
[M+HCOO]- 299.088471 167.2
[M+CH3COO]- 313.104121 189.1
[M+Na-2H]- 275.064936 154.6
[M]+ 254.08972142 147.8
[M]- 254.09081858 147.8
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.