PubChemLite - 1,4-bicyclo(2.2.2)octanebis(methylamine), n,n'-bis(2-trifluoromethylbenzyl)-, dihydrochloride (C26H30F6N2)

Structural Information

Molecular Formula

SMILES

C1CC2(CCC1(CC2)CNCC3=CC=CC=C3C(F)(F)F)CNCC4=CC=CC=C4C(F)(F)F

InChI

InChI=1S/C26H30F6N2/c27-25(28,29)21-7-3-1-5-19(21)15-33-17-23-9-12-24(13-10-23,14-11-23)18-34-16-20-6-2-4-8-22(20)26(30,31)32/h1-8,33-34H,9-18H2

InChIKey

LZKOMQUZYIIQIH-UHFFFAOYSA-N

Compound name

1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine

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]+	485.23860	217.6
[M+Na]+	507.22054	220.3
[M-H]-	483.22404	211.2
[M+NH4]+	502.26514	232.0
[M+K]+	523.19448	212.1
[M+H-H2O]+	467.22858	202.8
[M+HCOO]-	529.22952	219.0
[M+CH3COO]-	543.24517	220.2
[M+Na-2H]-	505.20599	224.4
[M]+	484.23077	209.4
[M]-	484.23187	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.23860

217.6

[M+Na]+

507.22054

220.3

[M-H]-

483.22404

211.2

[M+NH4]+

502.26514

232.0

[M+K]+

523.19448

212.1

[M+H-H2O]+

467.22858

202.8

[M+HCOO]-

529.22952

219.0

[M+CH3COO]-

543.24517

220.2

[M+Na-2H]-

505.20599

224.4

[M]+

484.23077

209.4

[M]-

484.23187

209.4

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

1,4-bicyclo(2.2.2)octanebis(methylamine), n,n'-bis(2-trifluoromethylbenzyl)-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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