PubChemLite - 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid (C15H5F19O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1OC(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)S(=O)(=O)O

InChI

InChI=1S/C15H5F19O4S/c16-7(17,8(18,19)10(22,23)12(26,27)14(30,31)32)9(20,21)11(24,25)13(28,29)15(33,34)38-5-1-3-6(4-2-5)39(35,36)37/h1-4H,(H,35,36,37)

InChIKey

PQUGBEJJPGIGIH-UHFFFAOYSA-N

Compound name

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic 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]+	642.96778	179.4
[M+Na]+	664.94972	183.0
[M-H]-	640.95322	187.7
[M+NH4]+	659.99432	190.0
[M+K]+	680.92366	192.2
[M+H-H2O]+	624.95776	167.3
[M+HCOO]-	686.95870	202.0
[M+CH3COO]-	700.97435	251.2
[M+Na-2H]-	662.93517	177.9
[M]+	641.95995	180.8
[M]-	641.96105	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.96778

179.4

[M+Na]+

664.94972

183.0

[M-H]-

640.95322

187.7

[M+NH4]+

659.99432

190.0

[M+K]+

680.92366

192.2

[M+H-H2O]+

624.95776

167.3

[M+HCOO]-

686.95870

202.0

[M+CH3COO]-

700.97435

251.2

[M+Na-2H]-

662.93517

177.9

[M]+

641.95995

180.8

[M]-

641.96105

180.8

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

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe