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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08440 163.3
[M+Na]+ 317.06634 173.2
[M-H]- 293.06984 166.6
[M+NH4]+ 312.11094 180.3
[M+K]+ 333.04028 167.7
[M+H-H2O]+ 277.07438 157.1
[M+HCOO]- 339.07532 177.1
[M+CH3COO]- 353.09097 197.3
[M+Na-2H]- 315.05179 163.5
[M]+ 294.07657 164.9
[M]- 294.07767 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.