CID 66570508

3-(3,3,3-trifluoropropyl)aniline

Structural Information

Molecular Formula

C₉H₁₀F₃N

SMILES

C1=CC(=CC(=C1)N)CCC(F)(F)F

InChI

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

InChIKey

HKHLJRXNGQAQMB-UHFFFAOYSA-N

Compound name

3-(3,3,3-trifluoropropyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.07654 Da
Monoisotopic Mass: 2.8
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	141.8
[M+Na]+	212.06576	150.7
[M+NH4]+	207.11036	148.1
[M+K]+	228.03970	145.0
[M-H]-	188.06926	139.8
[M+Na-2H]-	210.05121	146.5
[M]+	189.07599	142.2
[M]-	189.07709	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe