PubChemLite - Di-u-ether-pfsa (C12HF21O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12HF21O4S/c13-1(2(14)4(16)6(19,20)8(23,24)10(27,28)37-12(31,32)33)3(15)5(17,18)7(21,22)9(25,26)11(29,30)38(34,35)36/h(H,34,35,36)/b3-1+,4-2+

InChIKey

DYGCZPZHGNZFFN-ZPUQHVIOSA-N

Compound name

(5E,7E)-1,1,2,2,3,3,4,4,5,6,7,8,9,9,10,10,11,11-octadecafluoro-11-(trifluoromethoxy)undeca-5,7-diene-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]+	640.93328	195.5
[M+Na]+	662.91522	199.7
[M-H]-	638.91872	207.1
[M+NH4]+	657.95982	209.5
[M+K]+	678.88916	211.1
[M+H-H2O]+	622.92326	185.2
[M+HCOO]-	684.92420	206.6
[M+CH3COO]-	698.93985	249.7
[M+Na-2H]-	660.90067	194.5
[M]+	639.92545	193.1
[M]-	639.92655	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.93328

195.5

[M+Na]+

662.91522

199.7

[M-H]-

638.91872

207.1

[M+NH4]+

657.95982

209.5

[M+K]+

678.88916

211.1

[M+H-H2O]+

622.92326

185.2

[M+HCOO]-

684.92420

206.6

[M+CH3COO]-

698.93985

249.7

[M+Na-2H]-

660.90067

194.5

[M]+

639.92545

193.1

[M]-

639.92655

193.1

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

Di-u-ether-pfsa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe