Refchem:909014 (C8HClF16O4S)

Structural Information

Molecular Formula

C₈HClF₁₆O₄S

SMILES

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

InChI

InChI=1S/C8HClF16O4S/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)

InChIKey

GGOUUEMCWBTDMT-UHFFFAOYSA-N

Compound name

2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic 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]+	532.910106	163.4
[M+Na]+	554.892048	166.6
[M-H]-	530.895554	171.3
[M+NH4]+	549.936653	173.3
[M+K]+	570.865988	175.3
[M+H-H2O]+	514.900090	151.8
[M+HCOO]-	576.901031	184.4
[M+CH3COO]-	590.916681	233.3
[M+Na-2H]-	552.877496	162.4
[M]+	531.90228142	167.7
[M]-	531.90337858	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.910106

163.4

[M+Na]+

554.892048

166.6

[M-H]-

530.895554

171.3

[M+NH4]+

549.936653

173.3

[M+K]+

570.865988

175.3

[M+H-H2O]+

514.900090

151.8

[M+HCOO]-

576.901031

184.4

[M+CH3COO]-

590.916681

233.3

[M+Na-2H]-

552.877496

162.4

[M]+

531.90228142

167.7

[M]-

531.90337858

167.7

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

Refchem:909014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe