PubChemLite - Opflca_ii n=14 (C16HF31O3)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C16HF31O3/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)50-16(45,46)47/h(H,48,49)

InChIKey

DTIZBINHXCMOJK-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15-octacosafluoro-15-(trifluoromethoxy)pentadecanoic acid

Related CIDs

2D Structure

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]+	830.95033	214.3
[M+Na]+	852.93227	215.9
[M-H]-	828.93577	227.9
[M+NH4]+	847.97687	226.9
[M+K]+	868.90621	231.5
[M+H-H2O]+	812.94031	200.8
[M+HCOO]-	874.94125	228.2
[M+CH3COO]-	888.95690	269.8
[M+Na-2H]-	850.91772	216.7
[M]+	829.94250	211.6
[M]-	829.94360	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

830.95033

214.3

[M+Na]+

852.93227

215.9

[M-H]-

828.93577

227.9

[M+NH4]+

847.97687

226.9

[M+K]+

868.90621

231.5

[M+H-H2O]+

812.94031

200.8

[M+HCOO]-

874.94125

228.2

[M+CH3COO]-

888.95690

269.8

[M+Na-2H]-

850.91772

216.7

[M]+

829.94250

211.6

[M]-

829.94360

211.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Opflca_ii n=14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe