CID 30514

Dtxsid00943504

Structural Information

Molecular Formula

C₉H₁₀F₃NO

SMILES

C1=CC(=CC(=C1)C(F)(F)F)C(CN)O

InChI

InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2

InChIKey

RRBRWAPWPGAJMA-UHFFFAOYSA-N

Compound name

2-amino-1-[3-(trifluoromethyl)phenyl]ethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 105
Patents: 205.07144 Da
Monoisotopic Mass: 1.0
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]+	206.07872	140.3
[M+Na]+	228.06066	147.7
[M-H]-	204.06416	138.3
[M+NH4]+	223.10526	158.1
[M+K]+	244.03460	144.6
[M+H-H2O]+	188.06870	132.4
[M+HCOO]-	250.06964	158.2
[M+CH3COO]-	264.08529	184.9
[M+Na-2H]-	226.04611	144.1
[M]+	205.07089	133.5
[M]-	205.07199	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe