Ether-pfca (C16HF31O3)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC(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)8(29,30)11(35,36)14(41,50-16(45,46)47)12(37,38)9(31,32)7(27,28)10(33,34)13(39,40)15(42,43)44/h(H,48,49)

InChIKey

KIJBPVGSTXPUKE-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,15-octacosafluoro-9-(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]+	830.950326	214.4
[M+Na]+	852.932268	216.1
[M-H]-	828.935774	228.1
[M+NH4]+	847.976873	227.1
[M+K]+	868.906208	231.6
[M+H-H2O]+	812.940310	201.0
[M+HCOO]-	874.941251	228.4
[M+CH3COO]-	888.956901	269.4
[M+Na-2H]-	850.917716	216.8
[M]+	829.94250142	211.7
[M]-	829.94359858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

830.950326

214.4

[M+Na]+

852.932268

216.1

[M-H]-

828.935774

228.1

[M+NH4]+

847.976873

227.1

[M+K]+

868.906208

231.6

[M+H-H2O]+

812.940310

201.0

[M+HCOO]-

874.941251

228.4

[M+CH3COO]-

888.956901

269.4

[M+Na-2H]-

850.917716

216.8

[M]+

829.94250142

211.7

[M]-

829.94359858

211.7

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

Ether-pfca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe