CID 138402803

Perfluoro-7-oxooctane-1-sulfonic acid

Structural Information

Molecular Formula

C₈HF₁₅O₄S

SMILES

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

InChI

InChI=1S/C8HF15O4S/c9-2(10,1(24)3(11,12)13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)28(25,26)27/h(H,25,26,27)

InChIKey

OTPHSARACINGEX-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-oxooctane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 477.9356 Da
Monoisotopic Mass: 4.1
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]+	478.942876	160.7
[M+Na]+	500.924818	164.9
[M-H]-	476.928324	168.4
[M+NH4]+	495.969423	170.7
[M+K]+	516.898758	171.8
[M+H-H2O]+	460.932860	150.3
[M+HCOO]-	522.933801	180.0
[M+CH3COO]-	536.949451	226.3
[M+Na-2H]-	498.910266	159.5
[M]+	477.93505142	162.1
[M]-	477.93614858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.