CID 97804

1,1,1-trifluoro-2-octanol

Structural Information

Molecular Formula

C₈H₁₅F₃O

SMILES

CCCCCCC(C(F)(F)F)O

InChI

InChI=1S/C8H15F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h7,12H,2-6H2,1H3

InChIKey

INAIBHXNHIEDAM-UHFFFAOYSA-N

Compound name

1,1,1-trifluorooctan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1021
Patents: 184.1075 Da
Monoisotopic Mass: 3.6
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]+	185.11478	139.6
[M+Na]+	207.09672	146.0
[M-H]-	183.10022	134.3
[M+NH4]+	202.14132	158.9
[M+K]+	223.07066	144.4
[M+H-H2O]+	167.10476	132.9
[M+HCOO]-	229.10570	155.8
[M+CH3COO]-	243.12135	181.4
[M+Na-2H]-	205.08217	142.7
[M]+	184.10695	136.2
[M]-	184.10805	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe