Imidazopyridazine derivative 3 (C22H20ClF3N4O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1CCN(CC1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)Cl)C(F)(F)F

InChI

InChI=1S/C22H20ClF3N4O3/c1-2-33-21(32)14-7-9-29(10-8-14)20(31)17-12-19-27-16(13-3-5-15(23)6-4-13)11-18(22(24,25)26)30(19)28-17/h3-6,11-12,14H,2,7-10H2,1H3

InChIKey

GQAPMAOCKZPCGZ-UHFFFAOYSA-N

Compound name

ethyl 1-[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate

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]+	481.124876	210.3
[M+Na]+	503.106818	219.0
[M-H]-	479.110324	212.1
[M+NH4]+	498.151423	215.8
[M+K]+	519.080758	211.5
[M+H-H2O]+	463.114860	196.4
[M+HCOO]-	525.115801	214.8
[M+CH3COO]-	539.131451	232.8
[M+Na-2H]-	501.092266	207.8
[M]+	480.11705142	210.2
[M]-	480.11814858	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.124876

210.3

[M+Na]+

503.106818

219.0

[M-H]-

479.110324

212.1

[M+NH4]+

498.151423

215.8

[M+K]+

519.080758

211.5

[M+H-H2O]+

463.114860

196.4

[M+HCOO]-

525.115801

214.8

[M+CH3COO]-

539.131451

232.8

[M+Na-2H]-

501.092266

207.8

[M]+

480.11705142

210.2

[M]-

480.11814858

210.2

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

Imidazopyridazine derivative 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe