CID 178787

Mapenterol hydrochloride

Structural Information

Molecular Formula
C14H20ClF3N2O
SMILES
CCC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O
InChI
InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3
InChIKey
KGOIKOVSEVRHNH-UHFFFAOYSA-N
Compound name
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

33
Patents

324.1216 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12888 172.1
[M+Na]+ 347.11082 178.5
[M+NH4]+ 342.15542 176.0
[M+K]+ 363.08476 174.6
[M-H]- 323.11432 168.4
[M+Na-2H]- 345.09627 173.6
[M]+ 324.12105 171.8
[M]- 324.12215 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

literature stripe

Patent stripe

patents stripe