PubChemLite - Chembl353541 (C25H22F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)C4=C(C=CC=N4)C(F)(F)F

InChI

InChI=1S/C25H22F3N3O3/c1-16-21-19(33-13-5-11-30-15-17-6-3-10-29-14-17)8-2-9-20(21)34-24(16)23(32)22-18(25(26,27)28)7-4-12-31-22/h2-4,6-10,12,14,30H,5,11,13,15H2,1H3

InChIKey

SYACSSYKRFAJOY-UHFFFAOYSA-N

Compound name

[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)pyridin-2-yl]methanone

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]+	470.16860	212.9
[M+Na]+	492.15054	221.1
[M-H]-	468.15404	218.2
[M+NH4]+	487.19514	219.0
[M+K]+	508.12448	215.1
[M+H-H2O]+	452.15858	199.2
[M+HCOO]-	514.15952	228.7
[M+CH3COO]-	528.17517	236.7
[M+Na-2H]-	490.13599	214.8
[M]+	469.16077	215.6
[M]-	469.16187	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.16860

212.9

[M+Na]+

492.15054

221.1

[M-H]-

468.15404

218.2

[M+NH4]+

487.19514

219.0

[M+K]+

508.12448

215.1

[M+H-H2O]+

452.15858

199.2

[M+HCOO]-

514.15952

228.7

[M+CH3COO]-

528.17517

236.7

[M+Na-2H]-

490.13599

214.8

[M]+

469.16077

215.6

[M]-

469.16187

215.6

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

Chembl353541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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