CID 371946

303995-64-4

Structural Information

Molecular Formula

C₁₅H₁₁Cl₂N₃O

SMILES

C1=CC=C2C(=C1)C(=NNC2=O)CNC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C15H11Cl2N3O/c16-9-5-6-13(12(17)7-9)18-8-14-10-3-1-2-4-11(10)15(21)20-19-14/h1-7,18H,8H2,(H,20,21)

InChIKey

MPXGMPRIJUTPCP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 319.02792 Da
Monoisotopic Mass: 4.0
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]+	320.03520	167.7
[M+Na]+	342.01714	178.9
[M-H]-	318.02064	170.8
[M+NH4]+	337.06174	181.0
[M+K]+	357.99108	170.2
[M+H-H2O]+	302.02518	159.6
[M+HCOO]-	364.02612	178.8
[M+CH3COO]-	378.04177	178.4
[M+Na-2H]-	340.00259	174.2
[M]+	319.02737	170.1
[M]-	319.02847	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe