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 184.1
[M+Na]+ 376.12676 190.3
[M-H]- 352.13026 191.6
[M+NH4]+ 371.17136 194.9
[M+K]+ 392.10070 181.2
[M+H-H2O]+ 336.13480 178.5
[M+HCOO]- 398.13574 204.9
[M+CH3COO]- 412.15139 208.5
[M+Na-2H]- 374.11221 185.8
[M]+ 353.13699 182.9
[M]- 353.13809 182.9
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.