CID 55755

Sp 125

Structural Information

Molecular Formula
C27H24N2O5
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C27H24N2O5/c1-2-3-14-22-25(30)28(20-10-6-4-7-11-20)29(21-12-8-5-9-13-21)26(22)34-27(31)19-15-16-23-24(17-19)33-18-32-23/h4-13,15-17H,2-3,14,18H2,1H3
InChIKey
RMPOBZVILCTPIS-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.16852 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17580 209.5
[M+Na]+ 479.15774 217.1
[M-H]- 455.16124 222.6
[M+NH4]+ 474.20234 216.5
[M+K]+ 495.13168 213.9
[M+H-H2O]+ 439.16578 199.5
[M+HCOO]- 501.16672 227.3
[M+CH3COO]- 515.18237 218.9
[M+Na-2H]- 477.14319 207.2
[M]+ 456.16797 215.5
[M]- 456.16907 215.5
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.