CID 85176

Tetradecafluoro-7-(trifluoromethyl)octanoic acid

Structural Information

Molecular Formula

C₉HF₁₇O₂

SMILES

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

InChI

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

InChIKey

WIXVASFEKZIRFM-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-(trifluoromethyl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 7
Patents: 463.97052 Da
Monoisotopic Mass: 5.6
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]+	464.977796	157.5
[M+Na]+	486.959738	163.2
[M-H]-	462.963244	165.4
[M+NH4]+	482.004343	166.5
[M+K]+	502.933678	170.5
[M+H-H2O]+	446.967780	147.2
[M+HCOO]-	508.968721	176.2
[M+CH3COO]-	522.984371	228.9
[M+Na-2H]-	484.945186	157.7
[M]+	463.96997142	155.7
[M]-	463.97106858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe