PubChemLite - Mefloquine (C17H16F6N2O)

Structural Information

Molecular Formula

SMILES

C1CCN[C@H](C1)[C@H](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/t12-,15+/m1/s1

InChIKey

XEEQGYMUWCZPDN-DOMZBBRYSA-N

Compound name

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol

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	185.9
[M+Na]+	401.10589	192.4
[M-H]-	377.10939	179.6
[M+NH4]+	396.15049	194.3
[M+K]+	417.07983	184.9
[M+H-H2O]+	361.11393	172.5
[M+HCOO]-	423.11487	188.4
[M+CH3COO]-	437.13052	212.6
[M+Na-2H]-	399.09134	186.2
[M]+	378.11612	171.8
[M]-	378.11722	171.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.12395

185.9

[M+Na]+

401.10589

192.4

[M-H]-

377.10939

179.6

[M+NH4]+

396.15049

194.3

[M+K]+

417.07983

184.9

[M+H-H2O]+

361.11393

172.5

[M+HCOO]-

423.11487

188.4

[M+CH3COO]-

437.13052

212.6

[M+Na-2H]-

399.09134

186.2

[M]+

378.11612

171.8

[M]-

378.11722

171.8

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

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