PubChemLite - Chembl158185 (C25H24BrFN2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24BrFN2O3/c1-17-24(16-31-21-9-8-19(26)13-20(21)27)32-23-7-2-6-22(25(17)23)30-12-4-11-29-15-18-5-3-10-28-14-18/h2-3,5-10,13-14,29H,4,11-12,15-16H2,1H3

InChIKey

KNRFDGJIUZNLSO-UHFFFAOYSA-N

Compound name

3-[[2-[(4-bromo-2-fluorophenoxy)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]+	499.10271	216.5
[M+Na]+	521.08465	226.8
[M-H]-	497.08815	227.4
[M+NH4]+	516.12925	227.2
[M+K]+	537.05859	214.8
[M+H-H2O]+	481.09269	211.5
[M+HCOO]-	543.09363	235.5
[M+CH3COO]-	557.10928	227.0
[M+Na-2H]-	519.07010	218.9
[M]+	498.09488	240.7
[M]-	498.09598	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.10271

216.5

[M+Na]+

521.08465

226.8

[M-H]-

497.08815

227.4

[M+NH4]+

516.12925

227.2

[M+K]+

537.05859

214.8

[M+H-H2O]+

481.09269

211.5

[M+HCOO]-

543.09363

235.5

[M+CH3COO]-

557.10928

227.0

[M+Na-2H]-

519.07010

218.9

[M]+

498.09488

240.7

[M]-

498.09598

240.7

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

Chembl158185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe