CID 173652

58906-06-2

Structural Information

Molecular Formula
C26H23N3O5
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H23N3O5/c1-2-3-14-23-24(30)27(20-10-6-4-7-11-20)28(21-12-8-5-9-13-21)25(23)34-26(31)19-15-17-22(18-16-19)29(32)33/h4-13,15-18H,2-3,14H2,1H3
InChIKey
IVIRHEQDKHFUJT-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.16376 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17104 209.3
[M+Na]+ 480.15298 225.3
[M+NH4]+ 475.19758 214.5
[M+K]+ 496.12692 221.6
[M-H]- 456.15648 216.7
[M+Na-2H]- 478.13843 218.9
[M]+ 457.16321 213.6
[M]- 457.16431 213.6
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.