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]+ 311.13902 172.9
[M+Na]+ 333.12096 183.7
[M-H]- 309.12446 178.6
[M+NH4]+ 328.16556 186.4
[M+K]+ 349.09490 178.9
[M+H-H2O]+ 293.12900 162.9
[M+HCOO]- 355.12994 193.5
[M+CH3COO]- 369.14559 208.4
[M+Na-2H]- 331.10641 178.2
[M]+ 310.13119 178.4
[M]- 310.13229 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.