PubChemLite - Perfluorooctanoic acid (C8HF15O2)

Structural Information

Molecular Formula

C₈HF₁₅O₂

SMILES

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

InChI

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

InChIKey

SNGREZUHAYWORS-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid

Related CIDs

2D Structure

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]+	414.98098	169.4
[M+Na]+	436.96292	169.4
[M+NH4]+	432.00752	168.8
[M+K]+	452.93686	169.1
[M-H]-	412.96642	166.6
[M+Na-2H]-	434.94837	168.7
[M]+	413.97315	168.5
[M]-	413.97425	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.98098

169.4

[M+Na]+

436.96292

169.4

[M+NH4]+

432.00752

168.8

[M+K]+

452.93686

169.1

[M-H]-

412.96642

166.6

[M+Na-2H]-

434.94837

168.7

[M]+

413.97315

168.5

[M]-

413.97425

168.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Perfluorooctanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe