PubChemLite - Pf-454583 (C21H26ClFN4O2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(CN1CCC2(CC1)C3=C(CO2)C=CC(=C3)F)CN4C=C(C=N4)Cl

InChI

InChI=1S/C21H26ClFN4O2/c1-25(2)20(28)16(12-27-13-17(22)10-24-27)11-26-7-5-21(6-8-26)19-9-18(23)4-3-15(19)14-29-21/h3-4,9-10,13,16H,5-8,11-12,14H2,1-2H3

InChIKey

BVXVLXUGXQOMEP-UHFFFAOYSA-N

Compound name

2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide

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]+	421.18010	200.4
[M+Na]+	443.16204	206.2
[M-H]-	419.16554	206.1
[M+NH4]+	438.20664	212.7
[M+K]+	459.13598	202.2
[M+H-H2O]+	403.17008	189.7
[M+HCOO]-	465.17102	208.7
[M+CH3COO]-	479.18667	208.2
[M+Na-2H]-	441.14749	196.6
[M]+	420.17227	200.9
[M]-	420.17337	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.18010

200.4

[M+Na]+

443.16204

206.2

[M-H]-

419.16554

206.1

[M+NH4]+

438.20664

212.7

[M+K]+

459.13598

202.2

[M+H-H2O]+

403.17008

189.7

[M+HCOO]-

465.17102

208.7

[M+CH3COO]-

479.18667

208.2

[M+Na-2H]-

441.14749

196.6

[M]+

420.17227

200.9

[M]-

420.17337

200.9

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

Pf-454583

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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