CID 15959115

Chembl67126

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C18H18N2O3/c1-20-18(21)14-7-5-4-6-13(14)15(19-20)10-12-8-9-16(22-2)17(11-12)23-3/h4-9,11H,10H2,1-3H3
InChIKey
RSPZLWYKEZUQEF-UHFFFAOYSA-N
Compound name
4-[(3,4-dimethoxyphenyl)methyl]-2-methylphthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

310.13174 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 172.9
[M+Na]+ 333.120958 183.7
[M-H]- 309.124464 178.6
[M+NH4]+ 328.165563 186.4
[M+K]+ 349.094898 178.9
[M+H-H2O]+ 293.129000 162.9
[M+HCOO]- 355.129941 193.5
[M+CH3COO]- 369.145591 208.4
[M+Na-2H]- 331.106406 178.2
[M]+ 310.13119142 178.4
[M]- 310.13228858 178.4
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.