CID 3063232

4-isopropyl-1-phenyl-3,5-pyrazolidinedione

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC(C)C1C(=O)NN(C1=O)C2=CC=CC=C2
InChI
InChI=1S/C12H14N2O2/c1-8(2)10-11(15)13-14(12(10)16)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,15)
InChIKey
JIPBINSRJUDMTK-UHFFFAOYSA-N
Compound name
1-phenyl-4-propan-2-ylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.10553 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 148.7
[M+Na]+ 241.09475 156.6
[M-H]- 217.09825 151.7
[M+NH4]+ 236.13935 165.7
[M+K]+ 257.06869 153.0
[M+H-H2O]+ 201.10279 141.2
[M+HCOO]- 263.10373 167.3
[M+CH3COO]- 277.11938 186.1
[M+Na-2H]- 239.08020 149.5
[M]+ 218.10498 146.2
[M]- 218.10608 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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