CID 3056799

73839-94-8

Structural Information

Molecular Formula

C₁₁H₁₄F₃N

SMILES

CC(CCC1=CC(=CC=C1)C(F)(F)F)N

InChI

InChI=1S/C11H14F3N/c1-8(15)5-6-9-3-2-4-10(7-9)11(12,13)14/h2-4,7-8H,5-6,15H2,1H3

InChIKey

QPVLCHKIGUQAOL-UHFFFAOYSA-N

Compound name

4-[3-(trifluoromethyl)phenyl]butan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 217.10783 Da
Monoisotopic Mass: 2.9
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]+	218.11511	146.1
[M+Na]+	240.09705	153.2
[M-H]-	216.10055	145.3
[M+NH4]+	235.14165	164.3
[M+K]+	256.07099	149.9
[M+H-H2O]+	200.10509	137.8
[M+HCOO]-	262.10603	164.6
[M+CH3COO]-	276.12168	191.5
[M+Na-2H]-	238.08250	149.3
[M]+	217.10728	140.5
[M]-	217.10838	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe