CID 104452

53242-88-9

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O

SMILES

C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H11ClN2O/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(19)18-17-14/h1-8H,9H2,(H,18,19)

InChIKey

NLXGCQIEVZYDRS-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methyl]-2H-phthalazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 45
Patents: 270.056 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	271.06328	158.2
[M+Na]+	293.04522	169.2
[M-H]-	269.04872	161.9
[M+NH4]+	288.08982	173.1
[M+K]+	309.01916	161.3
[M+H-H2O]+	253.05326	149.7
[M+HCOO]-	315.05420	173.4
[M+CH3COO]-	329.06985	169.9
[M+Na-2H]-	291.03067	165.8
[M]+	270.05545	159.5
[M]-	270.05655	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe