CID 3041238

Chromone-2-carboxylic acid, 7-hydroxy-8-(1-piperidinomethyl)-, ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H21NO5
SMILES
CCOC(=O)C1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN3CCCCC3
InChI
InChI=1S/C18H21NO5/c1-2-23-18(22)16-10-15(21)12-6-7-14(20)13(17(12)24-16)11-19-8-4-3-5-9-19/h6-7,10,20H,2-5,8-9,11H2,1H3
InChIKey
YZRMHZFSLHYFQT-UHFFFAOYSA-N
Compound name
ethyl 7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.14197 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14925 176.0
[M+Na]+ 354.13119 182.3
[M-H]- 330.13469 181.1
[M+NH4]+ 349.17579 187.3
[M+K]+ 370.10513 179.9
[M+H-H2O]+ 314.13923 167.0
[M+HCOO]- 376.14017 190.9
[M+CH3COO]- 390.15582 207.3
[M+Na-2H]- 352.11664 178.5
[M]+ 331.14142 176.8
[M]- 331.14252 176.8
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

patents stripe