Pefas(n9) (C13HF27O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13HF27O5S/c14-1(15,3(18,19)5(22,23)7(26,27)13(39,40)46(41,42)43)2(16,17)4(20,21)6(24,25)9(31,32)44-11(35,36)12(37,38)45-10(33,34)8(28,29)30/h(H,41,42,43)

InChIKey

AXQCGPUNDGNONQ-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]nonane-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]+	782.918676	204.0
[M+Na]+	804.900618	204.4
[M-H]-	780.904124	216.4
[M+NH4]+	799.945223	216.6
[M+K]+	820.874558	219.4
[M+H-H2O]+	764.908660	189.5
[M+HCOO]-	826.909601	220.6
[M+CH3COO]-	840.925251	263.9
[M+Na-2H]-	802.886066	204.6
[M]+	781.91085142	205.0
[M]-	781.91194858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.918676

204.0

[M+Na]+

804.900618

204.4

[M-H]-

780.904124

216.4

[M+NH4]+

799.945223

216.6

[M+K]+

820.874558

219.4

[M+H-H2O]+

764.908660

189.5

[M+HCOO]-

826.909601

220.6

[M+CH3COO]-

840.925251

263.9

[M+Na-2H]-

802.886066

204.6

[M]+

781.91085142

205.0

[M]-

781.91194858

205.0

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

Pefas(n9)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe