CID 14619019

123708-11-2

Structural Information

Molecular Formula

C₁₀H₇F₁₃O₂S

SMILES

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

InChI

InChI=1S/C10H7F13O2S/c11-5(12,1-2-26-3-4(24)25)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-3H2,(H,24,25)

InChIKey

BSZHCWIIUVTLCY-UHFFFAOYSA-N

Compound name

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 437.9959 Da
Monoisotopic Mass: 5.3
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]+	439.003176	179.3
[M+Na]+	460.985118	186.2
[M-H]-	436.988624	163.0
[M+NH4]+	456.029723	170.8
[M+K]+	476.959058	182.0
[M+H-H2O]+	420.993160	164.9
[M+HCOO]-	482.994101	181.9
[M+CH3COO]-	497.009751	223.2
[M+Na-2H]-	458.970566	178.9
[M]+	437.99535142	162.0
[M]-	437.99644858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe