CID 459439

M-(p-amylphenoxy)-n-(5-hydroxy-1-phenyl-3-pyrazolyl)benzamide

Structural Information

Molecular Formula
C27H27N3O3
SMILES
CCCCCC1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)NC3=CC(=O)N(N3)C4=CC=CC=C4
InChI
InChI=1S/C27H27N3O3/c1-2-3-5-8-20-11-15-23(16-12-20)33-24-17-13-21(14-18-24)27(32)28-25-19-26(31)30(29-25)22-9-6-4-7-10-22/h4,6-7,9-19,29H,2-3,5,8H2,1H3,(H,28,32)
InChIKey
RYIBPZQJIDRDJJ-UHFFFAOYSA-N
Compound name
N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-4-(4-pentylphenoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.20523 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.21251 208.0
[M+Na]+ 464.19445 213.1
[M-H]- 440.19795 216.8
[M+NH4]+ 459.23905 214.3
[M+K]+ 480.16839 205.6
[M+H-H2O]+ 424.20249 195.8
[M+HCOO]- 486.20343 227.8
[M+CH3COO]- 500.21908 215.6
[M+Na-2H]- 462.17990 207.5
[M]+ 441.20468 208.9
[M]- 441.20578 208.9
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.