CID 4046

Mefloquine

Structural Information

Molecular Formula

C₁₇H₁₆F₆N₂O

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

compound 2d structure

8
Annotation Hits: 2503
References: 24789
Patents: 378.11667 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

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]+	379.123946	185.9
[M+Na]+	401.105888	192.4
[M-H]-	377.109394	179.6
[M+NH4]+	396.150493	194.3
[M+K]+	417.079828	184.9
[M+H-H2O]+	361.113930	172.5
[M+HCOO]-	423.114871	188.4
[M+CH3COO]-	437.130521	212.6
[M+Na-2H]-	399.091336	186.2
[M]+	378.11612142	171.8
[M]-	378.11721858	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe