PubChemLite - 52550-45-5 (C15H16F17NO4S)

Structural Information

Molecular Formula

SMILES

CCCN(CCOCCO)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/c1-2-3-33(4-6-37-7-5-34)38(35,36)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/h34H,2-7H2,1H3

InChIKey

DTIJQLFRKLLKHX-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-(2-hydroxyethoxy)ethyl]-N-propyloctane-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	193.9
[M+Na]+	652.04208	197.6
[M-H]-	628.04558	202.6
[M+NH4]+	647.08668	205.4
[M+K]+	668.01602	208.0
[M+H-H2O]+	612.05012	181.6
[M+HCOO]-	674.05106	209.8
[M+CH3COO]-	688.06671	255.7
[M+Na-2H]-	650.02753	190.2
[M]+	629.05231	193.8
[M]-	629.05341	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.06014

193.9

[M+Na]+

652.04208

197.6

[M-H]-

628.04558

202.6

[M+NH4]+

647.08668

205.4

[M+K]+

668.01602

208.0

[M+H-H2O]+

612.05012

181.6

[M+HCOO]-

674.05106

209.8

[M+CH3COO]-

688.06671

255.7

[M+Na-2H]-

650.02753

190.2

[M]+

629.05231

193.8

[M]-

629.05341

193.8

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

52550-45-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe