CID 3052587

69025-04-3

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₃

SMILES

CCC(CN1C(=O)C=CC(=N1)OC2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C14H15ClN2O3/c1-2-11(18)9-17-14(19)8-7-13(16-17)20-12-5-3-10(15)4-6-12/h3-8,11,18H,2,9H2,1H3

InChIKey

ZRTQUQRXVQOXMV-UHFFFAOYSA-N

Compound name

6-(4-chlorophenoxy)-2-(2-hydroxybutyl)pyridazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.07712 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]+	295.084396	162.8
[M+Na]+	317.066338	172.2
[M-H]-	293.069844	165.7
[M+NH4]+	312.110943	175.7
[M+K]+	333.040278	167.0
[M+H-H2O]+	277.074380	154.5
[M+HCOO]-	339.075321	178.1
[M+CH3COO]-	353.090971	198.3
[M+Na-2H]-	315.051786	166.7
[M]+	294.07657142	167.2
[M]-	294.07766858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.