CID 388185

Nsc682750

Structural Information

Molecular Formula
C21H19ClN2O4
SMILES
CCC1(C(=O)N(N(C1=O)C(=O)C2=CC=C(C=C2)Cl)C(=O)C3=CC=CC=C3)CC
InChI
InChI=1S/C21H19ClN2O4/c1-3-21(4-2)19(27)23(17(25)14-8-6-5-7-9-14)24(20(21)28)18(26)15-10-12-16(22)13-11-15/h5-13H,3-4H2,1-2H3
InChIKey
IPDIVZJGYSFDIA-UHFFFAOYSA-N
Compound name
1-benzoyl-2-(4-chlorobenzoyl)-4,4-diethylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.10333 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11061 190.2
[M+Na]+ 421.09255 199.3
[M-H]- 397.09605 197.9
[M+NH4]+ 416.13715 203.1
[M+K]+ 437.06649 193.5
[M+H-H2O]+ 381.10059 181.7
[M+HCOO]- 443.10153 203.8
[M+CH3COO]- 457.11718 219.3
[M+Na-2H]- 419.07800 187.7
[M]+ 398.10278 194.1
[M]- 398.10388 194.1
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.