PubChemLite - Chembl347048 (C25H23F3N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23F3N2O3/c1-16-22(15-32-21-9-8-18(26)24(27)25(21)28)33-20-7-2-6-19(23(16)20)31-12-4-11-30-14-17-5-3-10-29-13-17/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3

InChIKey

FKIAZUIISXQFHC-UHFFFAOYSA-N

Compound name

3-[[3-methyl-2-[(2,3,4-trifluorophenoxy)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]+	457.17336	210.3
[M+Na]+	479.15530	220.0
[M-H]-	455.15880	217.1
[M+NH4]+	474.19990	218.9
[M+K]+	495.12924	213.6
[M+H-H2O]+	439.16334	196.8
[M+HCOO]-	501.16428	229.8
[M+CH3COO]-	515.17993	236.5
[M+Na-2H]-	477.14075	210.6
[M]+	456.16553	215.2
[M]-	456.16663	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17336

210.3

[M+Na]+

479.15530

220.0

[M-H]-

455.15880

217.1

[M+NH4]+

474.19990

218.9

[M+K]+

495.12924

213.6

[M+H-H2O]+

439.16334

196.8

[M+HCOO]-

501.16428

229.8

[M+CH3COO]-

515.17993

236.5

[M+Na-2H]-

477.14075

210.6

[M]+

456.16553

215.2

[M]-

456.16663

215.2

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

Chembl347048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe