PubChemLite - Di-u-pfsa (C14HF25O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14HF25O3S/c15-1(2(16)4(18)6(21,22)8(25,26)12(33,34)14(38,39)43(40,41)42)3(17)5(19,20)7(23,24)9(27,28)10(29,30)11(31,32)13(35,36)37/h(H,40,41,42)/b3-1+,4-2+

InChIKey

PIDRVQMVXCHCSF-ZPUQHVIOSA-N

Compound name

(5E,7E)-1,1,2,2,3,3,4,4,5,6,7,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradeca-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]+	724.93202	211.3
[M+Na]+	746.91396	214.8
[M-H]-	722.91746	224.1
[M+NH4]+	741.95856	225.6
[M+K]+	762.88790	228.7
[M+H-H2O]+	706.92200	199.5
[M+HCOO]-	768.92294	221.8
[M+CH3COO]-	782.93859	259.7
[M+Na-2H]-	744.89941	211.1
[M]+	723.92419	208.8
[M]-	723.92529	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.93202

211.3

[M+Na]+

746.91396

214.8

[M-H]-

722.91746

224.1

[M+NH4]+

741.95856

225.6

[M+K]+

762.88790

228.7

[M+H-H2O]+

706.92200

199.5

[M+HCOO]-

768.92294

221.8

[M+CH3COO]-

782.93859

259.7

[M+Na-2H]-

744.89941

211.1

[M]+

723.92419

208.8

[M]-

723.92529

208.8

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

Di-u-pfsa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe