CID 14053794

114897-94-8

Structural Information

Molecular Formula

C₁₅H₁₀Cl₂N₂O

SMILES

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

InChI

InChI=1S/C15H10Cl2N2O/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)

InChIKey

NXHSNOLSHHNGHD-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl]-2H-phthalazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 304.01703 Da
Monoisotopic Mass: 3.9
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]+	305.02431	163.5
[M+Na]+	327.00625	175.6
[M-H]-	303.00975	166.7
[M+NH4]+	322.05085	177.7
[M+K]+	342.98019	166.9
[M+H-H2O]+	287.01429	155.6
[M+HCOO]-	349.01523	173.6
[M+CH3COO]-	363.03088	174.7
[M+Na-2H]-	324.99170	169.5
[M]+	304.01648	166.4
[M]-	304.01758	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe