PubChemLite - N-[4-(trifluoromethyl)benzyl]cinchoninium bromide (C27H28F3N2O)

Structural Information

Molecular Formula

SMILES

C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C27H28F3N2O/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24/h2-11,13,19-20,25-26,33H,1,12,14-17H2/q+1

InChIKey

SITSZSBBGPBOAT-UHFFFAOYSA-N

Compound name

[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

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]+	454.22264	210.2
[M+Na]+	476.20458	212.7
[M-H]-	452.20808	205.3
[M+NH4]+	471.24918	221.6
[M+K]+	492.17852	198.6
[M+H-H2O]+	436.21262	197.7
[M+HCOO]-	498.21356	208.0
[M+CH3COO]-	512.22921	212.8
[M+Na-2H]-	474.19003	217.3
[M]+	453.21481	203.9
[M]-	453.21591	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.22264

210.2

[M+Na]+

476.20458

212.7

[M-H]-

452.20808

205.3

[M+NH4]+

471.24918

221.6

[M+K]+

492.17852

198.6

[M+H-H2O]+

436.21262

197.7

[M+HCOO]-

498.21356

208.0

[M+CH3COO]-

512.22921

212.8

[M+Na-2H]-

474.19003

217.3

[M]+

453.21481

203.9

[M]-

453.21591

203.9

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

N-[4-(trifluoromethyl)benzyl]cinchoninium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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