CID 4962181

85963-50-4

Structural Information

Molecular Formula

C₉H₁₀F₃N

SMILES

C1=CC=C(C=C1)CNCC(F)(F)F

InChI

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

InChIKey

VESAIDYCLWTAAV-UHFFFAOYSA-N

Compound name

N-benzyl-2,2,2-trifluoroethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 67
Patents: 189.07654 Da
Monoisotopic Mass: 2.6
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	136.2
[M+Na]+	212.065758	143.4
[M-H]-	188.069264	135.7
[M+NH4]+	207.110363	155.5
[M+K]+	228.039698	140.5
[M+H-H2O]+	172.073800	127.9
[M+HCOO]-	234.074741	157.0
[M+CH3COO]-	248.090391	184.2
[M+Na-2H]-	210.051206	143.5
[M]+	189.07599142	131.2
[M]-	189.07708858	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe