CID 15959084

Chembl68362

Structural Information

Molecular Formula
C17H14N2O3
SMILES
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H14N2O3/c1-19-17(20)13-5-3-2-4-12(13)14(18-19)8-11-6-7-15-16(9-11)22-10-21-15/h2-7,9H,8,10H2,1H3
InChIKey
JGSJWUROTYERJN-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-ylmethyl)-2-methylphthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

294.10043 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 166.2
[M+Na]+ 317.08965 177.3
[M-H]- 293.09315 174.1
[M+NH4]+ 312.13425 180.2
[M+K]+ 333.06359 174.3
[M+H-H2O]+ 277.09769 157.4
[M+HCOO]- 339.09863 184.5
[M+CH3COO]- 353.11428 178.7
[M+Na-2H]- 315.07510 172.5
[M]+ 294.09988 170.4
[M]- 294.10098 170.4
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.