PubChemLite - (e)-perfluorododec-10-ene-1-sulfonic acid (C12HF23O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12HF23O3S/c13-1(2(14)4(17,18)19)3(15,16)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)39(36,37)38/h(H,36,37,38)/b2-1+

InChIKey

JTIMNHGHXNQKIQ-OWOJBTEDSA-N

Compound name

(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,12-tricosafluorododec-10-ene-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]+	662.93518	194.3
[M+Na]+	684.91712	197.2
[M-H]-	660.92062	205.5
[M+NH4]+	679.96172	206.8
[M+K]+	700.89106	210.2
[M+H-H2O]+	644.92516	181.6
[M+HCOO]-	706.92610	209.1
[M+CH3COO]-	720.94175	252.9
[M+Na-2H]-	682.90257	194.1
[M]+	661.92735	193.5
[M]-	661.92845	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.93518

194.3

[M+Na]+

684.91712

197.2

[M-H]-

660.92062

205.5

[M+NH4]+

679.96172

206.8

[M+K]+

700.89106

210.2

[M+H-H2O]+

644.92516

181.6

[M+HCOO]-

706.92610

209.1

[M+CH3COO]-

720.94175

252.9

[M+Na-2H]-

682.90257

194.1

[M]+

661.92735

193.5

[M]-

661.92845

193.5

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

(e)-perfluorododec-10-ene-1-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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