CID 173653

3-(p-benzyloxybenzoyl)phenylbutazone

Structural Information

Molecular Formula
C33H30N2O4
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C33H30N2O4/c1-2-3-19-30-31(36)34(27-15-9-5-10-16-27)35(28-17-11-6-12-18-28)32(30)39-33(37)26-20-22-29(23-21-26)38-24-25-13-7-4-8-14-25/h4-18,20-23H,2-3,19,24H2,1H3
InChIKey
RYSKLCHVWRADLA-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 4-phenylmethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2206 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.22788 230.2
[M+Na]+ 541.20982 235.4
[M-H]- 517.21332 242.8
[M+NH4]+ 536.25442 233.4
[M+K]+ 557.18376 228.0
[M+H-H2O]+ 501.21786 215.7
[M+HCOO]- 563.21880 248.9
[M+CH3COO]- 577.23445 236.9
[M+Na-2H]- 539.19527 227.2
[M]+ 518.22005 233.7
[M]- 518.22115 233.7
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.