CID 3031293

Niosh/uq8190000

Structural Information

Molecular Formula
C23H28N2O2
SMILES
CCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)CC3=CC=CC=C3)CCC(C)C
InChI
InChI=1S/C23H28N2O2/c1-4-23(16-15-18(2)3)21(26)24(17-19-11-7-5-8-12-19)25(22(23)27)20-13-9-6-10-14-20/h5-14,18H,4,15-17H2,1-3H3
InChIKey
GHJWZSMQOIVDNV-UHFFFAOYSA-N
Compound name
1-benzyl-4-ethyl-4-(3-methylbutyl)-2-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.2151 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.22238 190.0
[M+Na]+ 387.20432 196.6
[M-H]- 363.20782 196.9
[M+NH4]+ 382.24892 203.4
[M+K]+ 403.17826 191.0
[M+H-H2O]+ 347.21236 180.1
[M+HCOO]- 409.21330 207.8
[M+CH3COO]- 423.22895 218.0
[M+Na-2H]- 385.18977 188.2
[M]+ 364.21455 191.2
[M]- 364.21565 191.2
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.