CID 173658

3-(o-nitrobenzoyl)phenylbutazone

Structural Information

Molecular Formula
C26H23N3O5
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C26H23N3O5/c1-2-3-16-22-24(30)27(19-12-6-4-7-13-19)28(20-14-8-5-9-15-20)25(22)34-26(31)21-17-10-11-18-23(21)29(32)33/h4-15,17-18H,2-3,16H2,1H3
InChIKey
UTQDKEDFFOPYBV-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 2-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 211.5
[M+Na]+ 480.15298 216.2
[M-H]- 456.15648 222.0
[M+NH4]+ 475.19758 216.9
[M+K]+ 496.12692 206.5
[M+H-H2O]+ 440.16102 203.3
[M+HCOO]- 502.16196 232.5
[M+CH3COO]- 516.17761 226.9
[M+Na-2H]- 478.13843 212.5
[M]+ 457.16321 212.9
[M]- 457.16431 212.9
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.