PubChemLite - 79780-39-5 (C12HF25O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12HF25O3S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H,38,39,40)

InChIKey

CFCRODHVHXGTPC-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-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]+	700.93202	194.0
[M+Na]+	722.91396	195.4
[M-H]-	698.91746	205.0
[M+NH4]+	717.95856	205.5
[M+K]+	738.88790	209.7
[M+H-H2O]+	682.92200	179.6
[M+HCOO]-	744.92294	211.7
[M+CH3COO]-	758.93859	257.0
[M+Na-2H]-	720.89941	194.6
[M]+	699.92419	194.7
[M]-	699.92529	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.93202

194.0

[M+Na]+

722.91396

195.4

[M-H]-

698.91746

205.0

[M+NH4]+

717.95856

205.5

[M+K]+

738.88790

209.7

[M+H-H2O]+

682.92200

179.6

[M+HCOO]-

744.92294

211.7

[M+CH3COO]-

758.93859

257.0

[M+Na-2H]-

720.89941

194.6

[M]+

699.92419

194.7

[M]-

699.92529

194.7

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

79780-39-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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