CID 388181

Nsc682746

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₃

SMILES

CCC1(C(=O)NN(C1=O)C(=O)C2=CC=C(C=C2)Cl)CC

InChI

InChI=1S/C14H15ClN2O3/c1-3-14(4-2)12(19)16-17(13(14)20)11(18)9-5-7-10(15)8-6-9/h5-8H,3-4H2,1-2H3,(H,16,19)

InChIKey

VBKLSJHEHRHDQI-UHFFFAOYSA-N

Compound name

1-(4-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.07712 Da
Monoisotopic Mass: 2.8
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	163.3
[M+Na]+	317.066338	173.2
[M-H]-	293.069844	166.6
[M+NH4]+	312.110943	180.3
[M+K]+	333.040278	167.7
[M+H-H2O]+	277.074380	157.1
[M+HCOO]-	339.075321	177.1
[M+CH3COO]-	353.090971	197.3
[M+Na-2H]-	315.051786	163.5
[M]+	294.07657142	164.9
[M]-	294.07766858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.