CID 63226873

(2s)-3-[(3,3,3-trifluoropropyl)amino]propane-1,2-diol

Structural Information

Molecular Formula

C₆H₁₂F₃NO₂

SMILES

C(CNC[C@@H](CO)O)C(F)(F)F

InChI

InChI=1S/C6H12F3NO2/c7-6(8,9)1-2-10-3-5(12)4-11/h5,10-12H,1-4H2/t5-/m0/s1

InChIKey

XVHRUYSKNBDAKC-YFKPBYRVSA-N

Compound name

(2S)-3-(3,3,3-trifluoropropylamino)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 187.08202 Da
Monoisotopic Mass: 0.0
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]+	188.089296	137.3
[M+Na]+	210.071238	143.1
[M-H]-	186.074744	130.7
[M+NH4]+	205.115843	155.2
[M+K]+	226.045178	141.4
[M+H-H2O]+	170.079280	130.2
[M+HCOO]-	232.080221	153.8
[M+CH3COO]-	246.095871	179.5
[M+Na-2H]-	208.056686	141.1
[M]+	187.08147142	131.7
[M]-	187.08256858	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.