CID 139597598

(e)-5h-perfluorooct-6-ene-1-sulfonic acid

Structural Information

Molecular Formula

C₈H₂F₁₄O₃S

SMILES

C(/C(=C(/C(F)(F)F)\F)/F)(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)F

InChI

InChI=1S/C8H2F14O3S/c9-1(3(11)5(14,15)16)2(10)4(12,13)6(17,18)7(19,20)8(21,22)26(23,24)25/h2H,(H,23,24,25)/b3-1+

InChIKey

WEEMQFRPHLWROF-HNQUOIGGSA-N

Compound name

(E)-1,1,2,2,3,3,4,4,5,6,7,8,8,8-tetradecafluorooct-6-ene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 443.9501 Da
Monoisotopic Mass: 3.5
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]+	444.957376	170.8
[M+Na]+	466.939318	168.4
[M-H]-	442.942824	168.1
[M+NH4]+	461.983923	172.0
[M+K]+	482.913258	174.8
[M+H-H2O]+	426.947360	156.6
[M+HCOO]-	488.948301	176.5
[M+CH3COO]-	502.963951	221.4
[M+Na-2H]-	464.924766	169.8
[M]+	443.94955142	161.0
[M]-	443.95064858	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.