CID 58963615

Dtxsid801033058

Structural Information

Molecular Formula

C₁₂H₁₀F₁₅NO₄S

SMILES

CCN(CCS(=O)(=O)O)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H10F15NO4S/c1-2-28(3-4-33(30,31)32)5(29)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3,(H,30,31,32)

InChIKey

QGAIEICJNIJEGZ-UHFFFAOYSA-N

Compound name

2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 549.0091 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]+	550.016376	181.6
[M+Na]+	571.998318	187.1
[M-H]-	548.001824	191.6
[M+NH4]+	567.042923	193.7
[M+K]+	587.972258	194.9
[M+H-H2O]+	532.006360	171.1
[M+HCOO]-	594.007301	197.1
[M+CH3COO]-	608.022951	242.8
[M+Na-2H]-	569.983766	179.1
[M]+	549.00855142	181.4
[M]-	549.00964858	181.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe