CID 6451040

Chembl432775

Structural Information

Molecular Formula
C21H19NO4
SMILES
CC1=NC2=C(C=CC=C2OC(=O)/C=C/C3=CC(=C(C=C3)OC)OC)C=C1
InChI
InChI=1S/C21H19NO4/c1-14-7-10-16-5-4-6-18(21(16)22-14)26-20(23)12-9-15-8-11-17(24-2)19(13-15)25-3/h4-13H,1-3H3/b12-9+
InChIKey
CPHKRMYYWIZKOQ-FMIVXFBMSA-N
Compound name
(2-methylquinolin-8-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

349.1314 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13868 183.1
[M+Na]+ 372.12062 191.5
[M-H]- 348.12412 189.5
[M+NH4]+ 367.16522 195.9
[M+K]+ 388.09456 187.1
[M+H-H2O]+ 332.12866 173.3
[M+HCOO]- 394.12960 203.5
[M+CH3COO]- 408.14525 214.2
[M+Na-2H]- 370.10607 186.5
[M]+ 349.13085 188.7
[M]- 349.13195 188.7
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.