CID 59506123

2126159-52-0

Structural Information

Molecular Formula

C₉H₁₀F₃NO₂S

SMILES

CC(C1=CC(=CC=C1)S(=O)(=O)C(F)(F)F)N

InChI

InChI=1S/C9H10F3NO2S/c1-6(13)7-3-2-4-8(5-7)16(14,15)9(10,11)12/h2-6H,13H2,1H3

InChIKey

XMXLRIGZCMVDGP-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 253.03844 Da
Monoisotopic Mass: 1.6
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]+	254.045716	147.9
[M+Na]+	276.027658	156.3
[M-H]-	252.031164	147.5
[M+NH4]+	271.072263	164.9
[M+K]+	292.001598	152.7
[M+H-H2O]+	236.035700	139.8
[M+HCOO]-	298.036641	160.9
[M+CH3COO]-	312.052291	192.0
[M+Na-2H]-	274.013106	150.3
[M]+	253.03789142	144.7
[M]-	253.03898858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe