CID 245039

1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2-quinolinyl)-1,3-propanedione

Structural Information

Molecular Formula
C20H17NO5
SMILES
COC1=C(C(=C(C=C1)C(=O)CC(=O)C2=NC3=CC=CC=C3C=C2)O)OC
InChI
InChI=1S/C20H17NO5/c1-25-18-10-8-13(19(24)20(18)26-2)16(22)11-17(23)15-9-7-12-5-3-4-6-14(12)21-15/h3-10,24H,11H2,1-2H3
InChIKey
KBHJOCQZERDMGU-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-quinolin-2-ylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1107 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11798 180.5
[M+Na]+ 374.09992 188.2
[M-H]- 350.10342 185.8
[M+NH4]+ 369.14452 192.1
[M+K]+ 390.07386 184.6
[M+H-H2O]+ 334.10796 171.2
[M+HCOO]- 396.10890 198.9
[M+CH3COO]- 410.12455 213.3
[M+Na-2H]- 372.08537 183.2
[M]+ 351.11015 185.0
[M]- 351.11125 185.0
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.