CID 16078813

Chembl217282

Structural Information

Molecular Formula
C26H22Cl2N2O4
SMILES
CCCCOC1=CC=C(C=C1)C(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C26H22Cl2N2O4/c1-2-3-16-34-22-14-4-17(5-15-22)24(31)23-25(32)29(20-10-6-18(27)7-11-20)30(26(23)33)21-12-8-19(28)9-13-21/h4-15,32H,2-3,16H2,1H3
InChIKey
WYKMKGAQPIBZPA-UHFFFAOYSA-N
Compound name
4-(4-butoxybenzoyl)-1,2-bis(4-chlorophenyl)-5-hydroxypyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.09567 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.10295 215.8
[M+Na]+ 519.08489 225.7
[M-H]- 495.08839 224.8
[M+NH4]+ 514.12949 222.5
[M+K]+ 535.05883 217.3
[M+H-H2O]+ 479.09293 204.9
[M+HCOO]- 541.09387 225.2
[M+CH3COO]- 555.10952 224.0
[M+Na-2H]- 517.07034 211.7
[M]+ 496.09512 223.6
[M]- 496.09622 223.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.