CID 5901275

3-(2-chloro-6,7-dimethoxy-3-quinolinyl)-1-(3,4-dimethoxyphenyl)-2-propen-1-one

Structural Information

Molecular Formula
C22H20ClNO5
SMILES
COC1=C(C=C(C=C1)C(=O)/C=C/C2=C(N=C3C=C(C(=CC3=C2)OC)OC)Cl)OC
InChI
InChI=1S/C22H20ClNO5/c1-26-18-8-6-13(10-19(18)27-2)17(25)7-5-14-9-15-11-20(28-3)21(29-4)12-16(15)24-22(14)23/h5-12H,1-4H3/b7-5+
InChIKey
PKZBJQWTCHDPCK-FNORWQNLSA-N
Compound name
(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.103 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11028 195.3
[M+Na]+ 436.09222 205.4
[M-H]- 412.09572 202.0
[M+NH4]+ 431.13682 206.7
[M+K]+ 452.06616 200.4
[M+H-H2O]+ 396.10026 186.1
[M+HCOO]- 458.10120 210.9
[M+CH3COO]- 472.11685 225.9
[M+Na-2H]- 434.07767 196.6
[M]+ 413.10245 205.9
[M]- 413.10355 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.