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]+ 354.144816 184.1
[M+Na]+ 376.126758 190.3
[M-H]- 352.130264 191.6
[M+NH4]+ 371.171363 194.9
[M+K]+ 392.100698 181.2
[M+H-H2O]+ 336.134800 178.5
[M+HCOO]- 398.135741 204.9
[M+CH3COO]- 412.151391 208.5
[M+Na-2H]- 374.112206 185.8
[M]+ 353.13699142 182.9
[M]- 353.13808858 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.