CID 176514734

7:1:3 ftb

Structural Information

Molecular Formula

C₁₅H₁₆F₁₆NO₂

SMILES

C[N+](C)(CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)O

InChI

InChI=1S/C15H15F16NO2/c1-32(2,6-8(33)34)5-3-4-7(16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h7H,3-6H2,1-2H3/p+1

InChIKey

WSRKCBWTLLIACS-UHFFFAOYSA-O

Compound name

carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 546.0925 Da
Monoisotopic Mass: 6.1
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]+	547.099776	200.3
[M+Na]+	569.081718	205.9
[M-H]-	545.085224	210.2
[M+NH4]+	564.126323	210.6
[M+K]+	585.055658	213.1
[M+H-H2O]+	529.089760	185.5
[M+HCOO]-	591.090701	216.9
[M+CH3COO]-	605.106351	242.3
[M+Na-2H]-	567.067166	196.4
[M]+	546.09195142	196.0
[M]-	546.09304858	196.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.