CID 367872

Nsc638038

Structural Information

Molecular Formula
C21H16ClN3O6
SMILES
C1C(=NN(C1(C2=CC=CC=C2)O)C(=O)COC3=CC=C(C=C3)Cl)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C21H16ClN3O6/c22-15-6-8-16(9-7-15)30-13-19(26)24-21(27,14-4-2-1-3-5-14)12-17(23-24)18-10-11-20(31-18)25(28)29/h1-11,27H,12-13H2
InChIKey
LRCOUHYBNBBCLE-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-1-[5-hydroxy-3-(5-nitrofuran-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.07275 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08003 199.6
[M+Na]+ 464.06197 205.2
[M-H]- 440.06547 210.0
[M+NH4]+ 459.10657 208.3
[M+K]+ 480.03591 197.7
[M+H-H2O]+ 424.07001 194.7
[M+HCOO]- 486.07095 215.1
[M+CH3COO]- 500.08660 215.1
[M+Na-2H]- 462.04742 201.8
[M]+ 441.07220 202.4
[M]- 441.07330 202.4
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.