CID 19078939

2,3,3,4,4,5,5,6,6,6-decafluoro-2-(pentafluoroethyl)hexanoic acid

Structural Information

Molecular Formula

C₈HF₁₅O₂

SMILES

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

InChI

InChI=1S/C8HF15O2/c9-2(1(24)25,4(12,13)7(18,19)20)3(10,11)5(14,15)6(16,17)8(21,22)23/h(H,24,25)

InChIKey

NJLCWERAEIXEIB-UHFFFAOYSA-N

Compound name

2,3,3,4,4,5,5,6,6,6-decafluoro-2-(1,1,2,2,2-pentafluoroethyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 44
Patents: 413.9737 Da
Monoisotopic Mass: 4.9
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]+	414.980976	173.6
[M+Na]+	436.962918	156.3
[M-H]-	412.966424	156.5
[M+NH4]+	432.007523	157.9
[M+K]+	452.936858	179.9
[M+H-H2O]+	396.970960	159.8
[M+HCOO]-	458.971901	169.1
[M+CH3COO]-	472.987551	220.3
[M+Na-2H]-	434.948366	176.3
[M]+	413.97315142	148.4
[M]-	413.97424858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe