CID 2776395

238403-51-5

Structural Information

Molecular Formula

C₉HF₁₇O₂

SMILES

C(=O)(C(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F)O

InChI

InChI=1S/C9HF17O2/c10-2(11,1(27)28)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,27,28)

InChIKey

HVTQXQHCPONZQV-UHFFFAOYSA-N

Compound name

2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 463.97052 Da
Monoisotopic Mass: 5.9
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]+	464.977796	158.2
[M+Na]+	486.959738	164.0
[M-H]-	462.963244	166.3
[M+NH4]+	482.004343	167.2
[M+K]+	502.933678	171.1
[M+H-H2O]+	446.967780	147.9
[M+HCOO]-	508.968721	177.1
[M+CH3COO]-	522.984371	227.7
[M+Na-2H]-	484.945186	158.3
[M]+	463.96997142	156.3
[M]-	463.97106858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe