CID 258811

Nsc88140

Structural Information

Molecular Formula

C₈H₅ClN₂O

SMILES

C1=CC=C2C(=C1)C(N=NC2=O)Cl

InChI

InChI=1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4,7H

InChIKey

KJFRLLMCLLUBBK-UHFFFAOYSA-N

Compound name

4-chloro-4H-phthalazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 180.00903 Da
Monoisotopic Mass: 2.3
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]+	181.01631	131.8
[M+Na]+	202.99825	143.0
[M-H]-	179.00175	133.8
[M+NH4]+	198.04285	151.2
[M+K]+	218.97219	138.6
[M+H-H2O]+	163.00629	125.2
[M+HCOO]-	225.00723	148.2
[M+CH3COO]-	239.02288	145.5
[M+Na-2H]-	200.98370	140.9
[M]+	180.00848	133.1
[M]-	180.00958	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe