Pefas(n12) (C16HF33O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16HF33O5S/c17-1(18,2(19,20)4(23,24)6(27,28)8(31,32)10(35,36)16(48,49)55(50,51)52)3(21,22)5(25,26)7(29,30)9(33,34)12(40,41)53-14(44,45)15(46,47)54-13(42,43)11(37,38)39/h(H,50,51,52)

InChIKey

UCNBDRDMLXJDKX-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluoro-12-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]dodecane-1-sulfonic 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]+	932.909076	228.6
[M+Na]+	954.891018	228.4
[M-H]-	930.894524	241.8
[M+NH4]+	949.935623	241.0
[M+K]+	970.864958	244.4
[M+H-H2O]+	914.899060	214.8
[M+HCOO]-	976.900001	242.5
[M+CH3COO]-	990.915651	272.6
[M+Na-2H]-	952.876466	230.6
[M]+	931.90125142	228.0
[M]-	931.90234858	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

932.909076

228.6

[M+Na]+

954.891018

228.4

[M-H]-

930.894524

241.8

[M+NH4]+

949.935623

241.0

[M+K]+

970.864958

244.4

[M+H-H2O]+

914.899060

214.8

[M+HCOO]-

976.900001

242.5

[M+CH3COO]-

990.915651

272.6

[M+Na-2H]-

952.876466

230.6

[M]+

931.90125142

228.0

[M]-

931.90234858

228.0

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

Pefas(n12)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe