CID 213241

25841-48-9

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC(=O)CCC1C(=O)NN(C1=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3/c1-9(16)7-8-11-12(17)14-15(13(11)18)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,17)
InChIKey
UNSXTSWFANVYMR-UHFFFAOYSA-N
Compound name
4-(3-oxobutyl)-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 154.9
[M+Na]+ 269.08967 162.5
[M-H]- 245.09317 157.7
[M+NH4]+ 264.13427 170.5
[M+K]+ 285.06361 158.6
[M+H-H2O]+ 229.09771 147.2
[M+HCOO]- 291.09865 173.6
[M+CH3COO]- 305.11430 190.5
[M+Na-2H]- 267.07512 155.2
[M]+ 246.09990 153.4
[M]- 246.10100 153.4
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.