CID 789954

4-(4-pyridylmethyl)-1(2h)-phtalazinone

Structural Information

Molecular Formula
C14H11N3O
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC=NC=C3
InChI
InChI=1S/C14H11N3O/c18-14-12-4-2-1-3-11(12)13(16-17-14)9-10-5-7-15-8-6-10/h1-8H,9H2,(H,17,18)
InChIKey
NIQMWTLRDNQDIA-UHFFFAOYSA-N
Compound name
4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

85
Patents

237.09021 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09749 152.8
[M+Na]+ 260.07943 162.6
[M-H]- 236.08293 155.2
[M+NH4]+ 255.12403 166.4
[M+K]+ 276.05337 156.0
[M+H-H2O]+ 220.08747 143.0
[M+HCOO]- 282.08841 171.6
[M+CH3COO]- 296.10406 164.2
[M+Na-2H]- 258.06488 162.2
[M]+ 237.08966 151.6
[M]- 237.09076 151.6
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