PubChemLite - 10:2 fluorotelomer sulfate (C12H5F21O4S)

Structural Information

Molecular Formula

SMILES

C(COS(=O)(=O)O)C(C(C(C(C(C(C(C(C(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/C12H5F21O4S/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)

InChIKey

OFTBQTJOEGXRAL-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen sulfate

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]+	644.96462	185.8
[M+Na]+	666.94656	187.3
[M-H]-	642.95006	195.0
[M+NH4]+	661.99116	196.7
[M+K]+	682.92050	199.8
[M+H-H2O]+	626.95460	171.9
[M+HCOO]-	688.95554	204.3
[M+CH3COO]-	702.97119	251.1
[M+Na-2H]-	664.93201	184.5
[M]+	643.95679	187.0
[M]-	643.95789	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.96462

185.8

[M+Na]+

666.94656

187.3

[M-H]-

642.95006

195.0

[M+NH4]+

661.99116

196.7

[M+K]+

682.92050

199.8

[M+H-H2O]+

626.95460

171.9

[M+HCOO]-

688.95554

204.3

[M+CH3COO]-

702.97119

251.1

[M+Na-2H]-

664.93201

184.5

[M]+

643.95679

187.0

[M]-

643.95789

187.0

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

10:2 fluorotelomer sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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