CID 3070249

3-methyl-7-methoxy-8-morpholinomethyl-4'-chloroflavone

Structural Information

Molecular Formula

C₂₂H₂₂ClNO₄

SMILES

CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCOCC3)OC)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H22ClNO4/c1-14-20(25)17-7-8-19(26-2)18(13-24-9-11-27-12-10-24)22(17)28-21(14)15-3-5-16(23)6-4-15/h3-8H,9-13H2,1-2H3

InChIKey

APDSITWJMGPJLM-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-7-methoxy-3-methyl-8-(morpholin-4-ylmethyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 399.12375 Da
Monoisotopic Mass: 3.9
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]+	400.131026	196.8
[M+Na]+	422.112968	205.8
[M-H]-	398.116474	207.1
[M+NH4]+	417.157573	205.6
[M+K]+	438.086908	202.1
[M+H-H2O]+	382.121010	186.3
[M+HCOO]-	444.121951	207.9
[M+CH3COO]-	458.137601	206.6
[M+Na-2H]-	420.098416	198.9
[M]+	399.12320142	201.6
[M]-	399.12429858	201.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.