CID 204241

Vufb4685

Structural Information

Molecular Formula
C26H22N2O4
SMILES
CC(=O)CCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H22N2O4/c1-19(29)17-18-23-24(30)27(21-13-7-3-8-14-21)28(22-15-9-4-10-16-22)25(23)32-26(31)20-11-5-2-6-12-20/h2-16H,17-18H2,1H3
InChIKey
WLUQXCUDFMPPSW-UHFFFAOYSA-N
Compound name
[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.15796 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16524 203.0
[M+Na]+ 449.14718 209.6
[M-H]- 425.15068 213.4
[M+NH4]+ 444.19178 210.6
[M+K]+ 465.12112 203.8
[M+H-H2O]+ 409.15522 191.0
[M+HCOO]- 471.15616 222.8
[M+CH3COO]- 485.17181 226.5
[M+Na-2H]- 447.13263 201.4
[M]+ 426.15741 206.0
[M]- 426.15851 206.0
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.