CID 3015580

31603-00-6

Structural Information

Molecular Formula
C26H26N2O3
SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C26H26N2O3/c1-2-3-14-24-25(29)27(21-12-8-5-9-13-21)28(26(24)30)22-15-17-23(18-16-22)31-19-20-10-6-4-7-11-20/h4-13,15-18,24H,2-3,14,19H2,1H3
InChIKey
VQAREFIHUMMGEN-UHFFFAOYSA-N
Compound name
4-butyl-1-phenyl-2-(4-phenylmethoxyphenyl)pyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

414.19434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.201616 203.1
[M+Na]+ 437.183558 209.3
[M-H]- 413.187064 212.8
[M+NH4]+ 432.228163 211.7
[M+K]+ 453.157498 202.4
[M+H-H2O]+ 397.191600 190.9
[M+HCOO]- 459.192541 221.8
[M+CH3COO]- 473.208191 211.7
[M+Na-2H]- 435.169006 200.8
[M]+ 414.19379142 204.3
[M]- 414.19488858 204.3
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

patents stripe