PubChemLite - Mefloquine (C17H16F6N2O)

Structural Information

Molecular Formula

SMILES

C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2

InChIKey

XEEQGYMUWCZPDN-UHFFFAOYSA-N

Compound name

[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-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]+	379.12395	181.9
[M+Na]+	401.10589	186.2
[M+NH4]+	396.15049	183.4
[M+K]+	417.07983	182.7
[M-H]-	377.10939	175.7
[M+Na-2H]-	399.09134	182.2
[M]+	378.11612	180.3
[M]-	378.11722	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.12395

181.9

[M+Na]+

401.10589

186.2

[M+NH4]+

396.15049

183.4

[M+K]+

417.07983

182.7

[M-H]-

377.10939

175.7

[M+Na-2H]-

399.09134

182.2

[M]+

378.11612

180.3

[M]-

378.11722

180.3

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

Mefloquine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe