CID 16078819

Chembl2096734

Structural Information

Molecular Formula

C₂₂H₂₀Cl₂N₂O₃

SMILES

C1CCC(CC1)C(=O)C2=C(N(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C22H20Cl2N2O3/c23-15-6-10-17(11-7-15)25-21(28)19(20(27)14-4-2-1-3-5-14)22(29)26(25)18-12-8-16(24)9-13-18/h6-14,28H,1-5H2

InChIKey

ZQFHFAKGVWQWJG-UHFFFAOYSA-N

Compound name

1,2-bis(4-chlorophenyl)-4-(cyclohexanecarbonyl)-5-hydroxypyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 430.08508 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	431.092356	199.5
[M+Na]+	453.074298	207.8
[M-H]-	429.077804	207.6
[M+NH4]+	448.118903	208.5
[M+K]+	469.048238	199.6
[M+H-H2O]+	413.082340	189.4
[M+HCOO]-	475.083281	206.0
[M+CH3COO]-	489.098931	207.7
[M+Na-2H]-	451.059746	195.1
[M]+	430.08453142	200.1
[M]-	430.08562858	200.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.