CID 16776203

3-(3-chloro-4-methylphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₁ClN₂O₃

SMILES

CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)O)Cl

InChI

InChI=1S/C16H11ClN2O3/c1-9-6-7-10(8-13(9)17)19-15(20)12-5-3-2-4-11(12)14(18-19)16(21)22/h2-8H,1H3,(H,21,22)

InChIKey

QKDNCATVKRTYHM-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.0458 Da
Monoisotopic Mass: 3.4
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]+	315.053076	167.4
[M+Na]+	337.035018	179.4
[M-H]-	313.038524	172.1
[M+NH4]+	332.079623	180.8
[M+K]+	353.008958	172.8
[M+H-H2O]+	297.043060	159.1
[M+HCOO]-	359.044001	181.9
[M+CH3COO]-	373.059651	179.1
[M+Na-2H]-	335.020466	172.0
[M]+	314.04525142	171.6
[M]-	314.04634858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.