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	173.5
[M+Na]+	436.96292	155.9
[M-H]-	412.96642	156.0
[M+NH4]+	432.00752	157.5
[M+K]+	452.93686	179.7
[M+H-H2O]+	396.97096	159.7
[M+HCOO]-	458.97190	168.6
[M+CH3COO]-	472.98755	220.9
[M+Na-2H]-	434.94837	176.2
[M]+	413.97315	148.1
[M]-	413.97425	148.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.98098

173.5

[M+Na]+

436.96292

155.9

[M-H]-

412.96642

156.0

[M+NH4]+

432.00752

157.5

[M+K]+

452.93686

179.7

[M+H-H2O]+

396.97096

159.7

[M+HCOO]-

458.97190

168.6

[M+CH3COO]-

472.98755

220.9

[M+Na-2H]-

434.94837

176.2

[M]+

413.97315

148.1

[M]-

413.97425

148.1

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

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