CID 3041242

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

Structural Information

Molecular Formula

C₁₇H₂₁NO₅

SMILES

CCN(CC)CC1=C(C=CC2=C1OC(=CC2=O)C(=O)OCC)O

InChI

InChI=1S/C17H21NO5/c1-4-18(5-2)10-12-13(19)8-7-11-14(20)9-15(23-16(11)12)17(21)22-6-3/h7-9,19H,4-6,10H2,1-3H3

InChIKey

OEDUGTFVWOZNAC-UHFFFAOYSA-N

Compound name

ethyl 8-(diethylaminomethyl)-7-hydroxy-4-oxochromene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.14197 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	320.149246	173.3
[M+Na]+	342.131188	181.1
[M-H]-	318.134694	178.9
[M+NH4]+	337.175793	187.6
[M+K]+	358.105128	180.5
[M+H-H2O]+	302.139230	165.8
[M+HCOO]-	364.140171	194.5
[M+CH3COO]-	378.155821	212.8
[M+Na-2H]-	340.116636	176.6
[M]+	319.14142142	180.8
[M]-	319.14251858	180.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.