PubChemLite - Chembl566452 (C25H22ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OC5=CC(=CC=C5)Cl

InChI

InChI=1S/C25H22ClN3O4/c26-17-7-4-8-19(13-17)33-18-11-9-16(10-12-18)23-22(15-5-2-1-3-6-15)24(30)29-21(27-23)14-20(28-29)25(31)32/h4,7-15,28H,1-3,5-6H2,(H,31,32)

InChIKey

AGPQXFICHWYUSY-UHFFFAOYSA-N

Compound name

5-[4-(3-chlorophenoxy)phenyl]-6-cyclohexyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Related CIDs

2D Structure

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]+	464.13716	208.2
[M+Na]+	486.11910	215.9
[M-H]-	462.12260	215.5
[M+NH4]+	481.16370	213.7
[M+K]+	502.09304	207.5
[M+H-H2O]+	446.12714	196.3
[M+HCOO]-	508.12808	216.9
[M+CH3COO]-	522.14373	215.2
[M+Na-2H]-	484.10455	206.5
[M]+	463.12933	208.5
[M]-	463.13043	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13716

208.2

[M+Na]+

486.11910

215.9

[M-H]-

462.12260

215.5

[M+NH4]+

481.16370

213.7

[M+K]+

502.09304

207.5

[M+H-H2O]+

446.12714

196.3

[M+HCOO]-

508.12808

216.9

[M+CH3COO]-

522.14373

215.2

[M+Na-2H]-

484.10455

206.5

[M]+

463.12933

208.5

[M]-

463.13043

208.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl566452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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