CID 485418

90390-09-3

Structural Information

Molecular Formula

C₁₂H₁₆F₃N

SMILES

CCCCNCC1=CC(=CC=C1)C(F)(F)F

InChI

InChI=1S/C12H16F3N/c1-2-3-7-16-9-10-5-4-6-11(8-10)12(13,14)15/h4-6,8,16H,2-3,7,9H2,1H3

InChIKey

SKEIYOLMTMGTEK-UHFFFAOYSA-N

Compound name

N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 231.12349 Da
Monoisotopic Mass: 3.7
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]+	232.13077	150.1
[M+Na]+	254.11271	157.0
[M-H]-	230.11621	149.5
[M+NH4]+	249.15731	168.1
[M+K]+	270.08665	153.4
[M+H-H2O]+	214.12075	141.5
[M+HCOO]-	276.12169	169.9
[M+CH3COO]-	290.13734	194.4
[M+Na-2H]-	252.09816	155.1
[M]+	231.12294	146.6
[M]-	231.12404	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe