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]+ 297.144476 167.6
[M+Na]+ 319.126418 174.4
[M-H]- 295.129924 170.8
[M+NH4]+ 314.171023 178.2
[M+K]+ 335.100358 173.0
[M+H-H2O]+ 279.134460 158.7
[M+HCOO]- 341.135401 182.9
[M+CH3COO]- 355.151051 200.2
[M+Na-2H]- 317.111866 169.0
[M]+ 296.13665142 168.8
[M]- 296.13774858 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.