PubChemLite - Dtxsid301032679 (C8HCl2F15O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C8HCl2F15O5S/c9-3(14,15)4(10,16)30-7(22,23)2(13,5(17,18)19)29-6(20,21)1(11,12)8(24,25)31(26,27)28/h(H,26,27,28)

InChIKey

PWKHUUKTXSCTDC-UHFFFAOYSA-N

Compound name

3-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,2,3,3-hexafluoropropane-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]+	564.87548	166.1
[M+Na]+	586.85742	169.3
[M-H]-	562.86092	175.3
[M+NH4]+	581.90202	177.1
[M+K]+	602.83136	178.0
[M+H-H2O]+	546.86546	155.2
[M+HCOO]-	608.86640	187.4
[M+CH3COO]-	622.88205	235.0
[M+Na-2H]-	584.84287	165.3
[M]+	563.86765	173.5
[M]-	563.86875	173.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.87548

166.1

[M+Na]+

586.85742

169.3

[M-H]-

562.86092

175.3

[M+NH4]+

581.90202

177.1

[M+K]+

602.83136

178.0

[M+H-H2O]+

546.86546

155.2

[M+HCOO]-

608.86640

187.4

[M+CH3COO]-

622.88205

235.0

[M+Na-2H]-

584.84287

165.3

[M]+

563.86765

173.5

[M]-

563.86875

173.5

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

Dtxsid301032679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe