CID 120786

746-48-5

Structural Information

Molecular Formula
C19H19N3O4
SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C19H19N3O4/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(13-11-15)22(25)26/h4-8,10-13,17H,2-3,9H2,1H3
InChIKey
KJPMBLKPXKLTAL-UHFFFAOYSA-N
Compound name
4-butyl-1-(4-nitrophenyl)-2-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13754 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14482 182.8
[M+Na]+ 376.12676 196.5
[M+NH4]+ 371.17136 188.6
[M+K]+ 392.10070 194.0
[M-H]- 352.13026 187.7
[M+Na-2H]- 374.11221 189.2
[M]+ 353.13699 185.8
[M]- 353.13809 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.