CID 104223

52516-30-0

Structural Information

Molecular Formula

C₉H₁₀F₃N

SMILES

C1=CC(=CC(=C1)C(F)(F)F)CCN

InChI

InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2

InChIKey

BPVYCXMGJPKOTQ-UHFFFAOYSA-N

Compound name

2-[3-(trifluoromethyl)phenyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 913
Patents: 189.07654 Da
Monoisotopic Mass: 2.1
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]+	190.083816	136.5
[M+Na]+	212.065758	144.7
[M-H]-	188.069264	135.9
[M+NH4]+	207.110363	155.9
[M+K]+	228.039698	141.5
[M+H-H2O]+	172.073800	128.5
[M+HCOO]-	234.074741	156.7
[M+CH3COO]-	248.090391	184.6
[M+Na-2H]-	210.051206	142.0
[M]+	189.07599142	130.9
[M]-	189.07708858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe