PubChemLite - Pf-04457845 (C23H20F3N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4

InChI

InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)

InChIKey

BATCTBJIJJEPHM-UHFFFAOYSA-N

Compound name

N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide

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]+	456.16420	209.1
[M+Na]+	478.14614	213.7
[M-H]-	454.14964	211.3
[M+NH4]+	473.19074	210.3
[M+K]+	494.12008	205.3
[M+H-H2O]+	438.15418	192.3
[M+HCOO]-	500.15512	218.6
[M+CH3COO]-	514.17077	213.7
[M+Na-2H]-	476.13159	210.9
[M]+	455.15637	200.8
[M]-	455.15747	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16420

209.1

[M+Na]+

478.14614

213.7

[M-H]-

454.14964

211.3

[M+NH4]+

473.19074

210.3

[M+K]+

494.12008

205.3

[M+H-H2O]+

438.15418

192.3

[M+HCOO]-

500.15512

218.6

[M+CH3COO]-

514.17077

213.7

[M+Na-2H]-

476.13159

210.9

[M]+

455.15637

200.8

[M]-

455.15747

200.8

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

Pf-04457845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe