CID 2774909

356-02-5

Structural Information

Molecular Formula

C₆H₅F₇O₂

SMILES

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

InChI

InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)

InChIKey

ISFKSWMQWIRDNC-UHFFFAOYSA-N

Compound name

4,4,5,5,6,6,6-heptafluorohexanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 116
Patents: 242.01778 Da
Monoisotopic Mass: 2.5
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]+	243.025056	140.8
[M+Na]+	265.006998	149.2
[M-H]-	241.010504	131.2
[M+NH4]+	260.051603	157.1
[M+K]+	280.980938	147.2
[M+H-H2O]+	225.015040	131.7
[M+HCOO]-	287.015981	150.6
[M+CH3COO]-	301.031631	189.1
[M+Na-2H]-	262.992446	144.5
[M]+	242.01723142	130.6
[M]-	242.01832858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe