PubChemLite - Dtxsid101033140 (C9H4F16O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H4F16O5S/c10-2(4(14,15)28-1-3(11,12)13)29-7(20,21)5(16,6(17,18)19)30-8(22,23)9(24,25)31(26)27/h2H,1H2,(H,26,27)

InChIKey

WBPCFTHBKCVHBD-UHFFFAOYSA-N

Compound name

1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-[1,2,2-trifluoro-2-(2,2,2-trifluoroethoxy)ethoxy]propan-2-yl]oxyethanesulfinic 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]+	528.95968	172.2
[M+Na]+	550.94162	175.2
[M-H]-	526.94512	177.9
[M+NH4]+	545.98622	182.2
[M+K]+	566.91556	182.6
[M+H-H2O]+	510.94966	163.4
[M+HCOO]-	572.95060	186.9
[M+CH3COO]-	586.96625	234.3
[M+Na-2H]-	548.92707	169.3
[M]+	527.95185	171.2
[M]-	527.95295	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.95968

172.2

[M+Na]+

550.94162

175.2

[M-H]-

526.94512

177.9

[M+NH4]+

545.98622

182.2

[M+K]+

566.91556

182.6

[M+H-H2O]+

510.94966

163.4

[M+HCOO]-

572.95060

186.9

[M+CH3COO]-

586.96625

234.3

[M+Na-2H]-

548.92707

169.3

[M]+

527.95185

171.2

[M]-

527.95295

171.2

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

Dtxsid101033140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe