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: 887
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]+	190.08382	136.5
[M+Na]+	212.06576	144.7
[M-H]-	188.06926	135.9
[M+NH4]+	207.11036	155.9
[M+K]+	228.03970	141.5
[M+H-H2O]+	172.07380	128.5
[M+HCOO]-	234.07474	156.7
[M+CH3COO]-	248.09039	184.6
[M+Na-2H]-	210.05121	142.0
[M]+	189.07599	130.9
[M]-	189.07709	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe