9-(pentafluorosulfanyl)perfluorononyl sulfonic acid (C9HF23O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9HF23O3S2/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)36(33,34)35)3(14,15)5(18,19)7(22,23)9(26,27)37(28,29,30,31)32/h(H,33,34,35)

InChIKey

GQDNCVBSGIWYLZ-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(pentafluoro-lambda6-sulfanyl)nonane-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]+	658.907236	188.4
[M+Na]+	680.889178	189.2
[M-H]-	656.892684	194.6
[M+NH4]+	675.933783	197.8
[M+K]+	696.863118	201.7
[M+H-H2O]+	640.897220	176.1
[M+HCOO]-	702.898161	204.6
[M+CH3COO]-	716.913811	250.6
[M+Na-2H]-	678.874626	187.4
[M]+	657.89941142	188.2
[M]-	657.90050858	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.907236

188.4

[M+Na]+

680.889178

189.2

[M-H]-

656.892684

194.6

[M+NH4]+

675.933783

197.8

[M+K]+

696.863118

201.7

[M+H-H2O]+

640.897220

176.1

[M+HCOO]-

702.898161

204.6

[M+CH3COO]-

716.913811

250.6

[M+Na-2H]-

678.874626

187.4

[M]+

657.89941142

188.2

[M]-

657.90050858

188.2

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

9-(pentafluorosulfanyl)perfluorononyl sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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