PubChemLite - Pyrazolo[1,5-a]pyrimidine derivative 12 (C25H24ClFN4O2)

Structural Information

Molecular Formula

SMILES

COCC1=NN2C(=CC(=NC2=C1C3=CC=C(C=C3)Cl)N4CCC[C@H]4CO)C5=CC(=CC=C5)F

InChI

InChI=1S/C25H24ClFN4O2/c1-33-15-21-24(16-7-9-18(26)10-8-16)25-28-23(30-11-3-6-20(30)14-32)13-22(31(25)29-21)17-4-2-5-19(27)12-17/h2,4-5,7-10,12-13,20,32H,3,6,11,14-15H2,1H3/t20-/m0/s1

InChIKey

USQDDAWNOFWURT-FQEVSTJZSA-N

Compound name

[(2S)-1-[3-(4-chlorophenyl)-7-(3-fluorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

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]+	467.16448	212.2
[M+Na]+	489.14642	222.5
[M-H]-	465.14992	219.2
[M+NH4]+	484.19102	219.7
[M+K]+	505.12036	213.1
[M+H-H2O]+	449.15446	199.3
[M+HCOO]-	511.15540	222.6
[M+CH3COO]-	525.17105	220.0
[M+Na-2H]-	487.13187	207.8
[M]+	466.15665	215.7
[M]-	466.15775	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.16448

212.2

[M+Na]+

489.14642

222.5

[M-H]-

465.14992

219.2

[M+NH4]+

484.19102

219.7

[M+K]+

505.12036

213.1

[M+H-H2O]+

449.15446

199.3

[M+HCOO]-

511.15540

222.6

[M+CH3COO]-

525.17105

220.0

[M+Na-2H]-

487.13187

207.8

[M]+

466.15665

215.7

[M]-

466.15775

215.7

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

Pyrazolo[1,5-a]pyrimidine derivative 12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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