PubChemLite - Chembl155301 (C25H24F2N2O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=C(C(=CC=C4)F)F

InChI

InChI=1S/C25H24F2N2O3/c1-17-23(16-31-22-10-2-7-19(26)25(22)27)32-21-9-3-8-20(24(17)21)30-13-5-12-29-15-18-6-4-11-28-14-18/h2-4,6-11,14,29H,5,12-13,15-16H2,1H3

InChIKey

TTWYRLBZSORCIS-UHFFFAOYSA-N

Compound name

3-[[2-[(2,3-difluorophenoxy)methyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

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]+	439.18278	206.2
[M+Na]+	461.16472	214.9
[M-H]-	437.16822	214.0
[M+NH4]+	456.20932	215.4
[M+K]+	477.13866	209.1
[M+H-H2O]+	421.17276	193.5
[M+HCOO]-	483.17370	226.9
[M+CH3COO]-	497.18935	215.5
[M+Na-2H]-	459.15017	207.9
[M]+	438.17495	211.7
[M]-	438.17605	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.18278

206.2

[M+Na]+

461.16472

214.9

[M-H]-

437.16822

214.0

[M+NH4]+

456.20932

215.4

[M+K]+

477.13866

209.1

[M+H-H2O]+

421.17276

193.5

[M+HCOO]-

483.17370

226.9

[M+CH3COO]-

497.18935

215.5

[M+Na-2H]-

459.15017

207.9

[M]+

438.17495

211.7

[M]-

438.17605

211.7

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

Chembl155301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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