CID 15959112

Chembl66433

Structural Information

Molecular Formula
C16H12N2O3
SMILES
C1OC2=C(O1)C=C(C=C2)CC3=NNC(=O)C4=CC=CC=C43
InChI
InChI=1S/C16H12N2O3/c19-16-12-4-2-1-3-11(12)13(17-18-16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8H,7,9H2,(H,18,19)
InChIKey
QZKXNYJIDCJSOO-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-ylmethyl)-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

280.08478 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.092056 160.6
[M+Na]+ 303.073998 170.8
[M-H]- 279.077504 167.0
[M+NH4]+ 298.118603 174.2
[M+K]+ 319.047938 167.2
[M+H-H2O]+ 263.082040 152.1
[M+HCOO]- 325.082981 177.8
[M+CH3COO]- 339.098631 172.6
[M+Na-2H]- 301.059446 167.9
[M]+ 280.08423142 162.3
[M]- 280.08532858 162.3
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

patents stripe