CID 3050501

4h-pyran-2-carboxylic acid, 5-hydroxy-6-((4-methyl-1-piperazinyl)methyl)-4-oxo-, ethyl ester

Structural Information

Molecular Formula
C14H20N2O5
SMILES
CCOC(=O)C1=CC(=O)C(=C(O1)CN2CCN(CC2)C)O
InChI
InChI=1S/C14H20N2O5/c1-3-20-14(19)11-8-10(17)13(18)12(21-11)9-16-6-4-15(2)5-7-16/h8,18H,3-7,9H2,1-2H3
InChIKey
QPKQBKAJQIVBHA-UHFFFAOYSA-N
Compound name
ethyl 5-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-4-oxopyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1372 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14448 167.6
[M+Na]+ 319.12642 174.4
[M-H]- 295.12992 170.8
[M+NH4]+ 314.17102 178.2
[M+K]+ 335.10036 173.0
[M+H-H2O]+ 279.13446 158.7
[M+HCOO]- 341.13540 182.9
[M+CH3COO]- 355.15105 200.2
[M+Na-2H]- 317.11187 169.0
[M]+ 296.13665 168.8
[M]- 296.13775 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.