CID 40692

Mefloquine

Structural Information

Molecular Formula
C17H16F6N2O
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

compound 2d structure
8
Annotation Hits

2505
References

25855
Patents

378.11667 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.