CID 101883966

2-[2-(perfluorooctyl)ethylsulfanyl]acetic acid

Structural Information

Molecular Formula

C₁₂H₇F₁₇O₂S

SMILES

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

InChI

InChI=1S/C12H7F17O2S/c13-5(14,1-2-32-3-4(30)31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-3H2,(H,30,31)

InChIKey

XUSAHPQPYNQVNZ-UHFFFAOYSA-N

Compound name

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 537.9895 Da
Monoisotopic Mass: 6.6
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]+	538.996776	178.8
[M+Na]+	560.978718	181.9
[M-H]-	536.982224	182.5
[M+NH4]+	556.023323	186.6
[M+K]+	576.952658	191.4
[M+H-H2O]+	520.986760	167.6
[M+HCOO]-	582.987701	194.8
[M+CH3COO]-	597.003351	239.6
[M+Na-2H]-	558.964166	175.7
[M]+	537.98895142	178.1
[M]-	537.99004858	178.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe