CID 176165

Feclobuzone

Structural Information

Molecular Formula
C27H25ClN2O4
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H25ClN2O4/c1-2-3-18-27(19-34-24(31)20-14-16-21(28)17-15-20)25(32)29(22-10-6-4-7-11-22)30(26(27)33)23-12-8-5-9-13-23/h4-17H,2-3,18-19H2,1H3
InChIKey
OZKQTMYKYQGCME-UHFFFAOYSA-N
Compound name
(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

577
Patents

476.1503 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.15758 215.0
[M+Na]+ 499.13952 222.3
[M-H]- 475.14302 224.9
[M+NH4]+ 494.18412 223.8
[M+K]+ 515.11346 215.1
[M+H-H2O]+ 459.14756 203.3
[M+HCOO]- 521.14850 228.3
[M+CH3COO]- 535.16415 233.3
[M+Na-2H]- 497.12497 212.1
[M]+ 476.14975 219.4
[M]- 476.15085 219.4
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.