CID 3050503

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

Structural Information

Molecular Formula
C13H19NO5
SMILES
CCN(CC)CC1=C(C(=O)C=C(O1)C(=O)OCC)O
InChI
InChI=1S/C13H19NO5/c1-4-14(5-2)8-11-12(16)9(15)7-10(19-11)13(17)18-6-3/h7,16H,4-6,8H2,1-3H3
InChIKey
NTYCGGDFIRFUBJ-UHFFFAOYSA-N
Compound name
ethyl 6-(diethylaminomethyl)-5-hydroxy-4-oxopyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.1263 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13358 159.9
[M+Na]+ 292.11552 167.3
[M-H]- 268.11902 164.6
[M+NH4]+ 287.16012 175.1
[M+K]+ 308.08946 167.9
[M+H-H2O]+ 252.12356 152.9
[M+HCOO]- 314.12450 182.7
[M+CH3COO]- 328.14015 201.8
[M+Na-2H]- 290.10097 162.7
[M]+ 269.12575 166.8
[M]- 269.12685 166.8
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.