CID 15959121

Chembl207170

Structural Information

Molecular Formula
C20H20N2O3
SMILES
COC1=C(C=C(C=C1)CC2=NN(C(=O)C3=CC=CC=C32)CC=C)OC
InChI
InChI=1S/C20H20N2O3/c1-4-11-22-20(23)16-8-6-5-7-15(16)17(21-22)12-14-9-10-18(24-2)19(13-14)25-3/h4-10,13H,1,11-12H2,2-3H3
InChIKey
NWLWUMZMOWKCJD-UHFFFAOYSA-N
Compound name
4-[(3,4-dimethoxyphenyl)methyl]-2-prop-2-enylphthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

336.1474 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15468 180.9
[M+Na]+ 359.13662 190.9
[M-H]- 335.14012 186.2
[M+NH4]+ 354.18122 193.1
[M+K]+ 375.11056 185.2
[M+H-H2O]+ 319.14466 170.5
[M+HCOO]- 381.14560 200.9
[M+CH3COO]- 395.16125 213.5
[M+Na-2H]- 357.12207 185.1
[M]+ 336.14685 186.3
[M]- 336.14795 186.3
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.