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
2
Annotation Hits

0
References

584
Patents

476.1503 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.157576 215.0
[M+Na]+ 499.139518 222.3
[M-H]- 475.143024 224.9
[M+NH4]+ 494.184123 223.8
[M+K]+ 515.113458 215.1
[M+H-H2O]+ 459.147560 203.3
[M+HCOO]- 521.148501 228.3
[M+CH3COO]- 535.164151 233.3
[M+Na-2H]- 497.124966 212.1
[M]+ 476.14975142 219.4
[M]- 476.15084858 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

literature stripe

Patent stripe

patents stripe