PubChemLite - 68958-61-2 (C15H16F17NO4S)

Structural Information

Molecular Formula

SMILES

CCN(CCOCCOC)S(=O)(=O)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

InChI

InChI=1S/C15H16F17NO4S/c1-3-33(4-5-37-7-6-36-2)38(34,35)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h3-7H2,1-2H3

InChIKey

KZSBXFKHBIBCNS-UHFFFAOYSA-N

Compound name

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-(2-methoxyethoxy)ethyl]octane-1-sulfonamide

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]+	630.06014	196.2
[M+Na]+	652.04208	200.7
[M-H]-	628.04558	205.3
[M+NH4]+	647.08668	209.5
[M+K]+	668.01602	211.1
[M+H-H2O]+	612.05012	184.9
[M+HCOO]-	674.05106	213.4
[M+CH3COO]-	688.06671	257.7
[M+Na-2H]-	650.02753	193.0
[M]+	629.05231	197.2
[M]-	629.05341	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.06014

196.2

[M+Na]+

652.04208

200.7

[M-H]-

628.04558

205.3

[M+NH4]+

647.08668

209.5

[M+K]+

668.01602

211.1

[M+H-H2O]+

612.05012

184.9

[M+HCOO]-

674.05106

213.4

[M+CH3COO]-

688.06671

257.7

[M+Na-2H]-

650.02753

193.0

[M]+

629.05231

197.2

[M]-

629.05341

197.2

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

68958-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe