CID 35748

31173-14-5

Structural Information

Molecular Formula

C₁₂H₁₆F₃NO

SMILES

CC(CC1=CC(=CC=C1)C(F)(F)F)NCCO

InChI

InChI=1S/C12H16F3NO/c1-9(16-5-6-17)7-10-3-2-4-11(8-10)12(13,14)15/h2-4,8-9,16-17H,5-7H2,1H3

InChIKey

QAFJMZFAQFGVJS-UHFFFAOYSA-N

Compound name

2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 6
Patents: 247.1184 Da
Monoisotopic Mass: 2.3
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]+	248.12568	153.9
[M+Na]+	270.10762	160.0
[M-H]-	246.11112	151.9
[M+NH4]+	265.15222	170.3
[M+K]+	286.08156	156.4
[M+H-H2O]+	230.11566	145.3
[M+HCOO]-	292.11660	171.3
[M+CH3COO]-	306.13225	194.6
[M+Na-2H]-	268.09307	157.1
[M]+	247.11785	149.2
[M]-	247.11895	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe