PubChemLite - 2-propenoic acid, 2-(butyl((1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl)amino)ethyl ester (C17H16F17NO4S)

Structural Information

Molecular Formula

SMILES

CCCCN(CCOC(=O)C=C)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/C17H16F17NO4S/c1-3-5-6-35(7-8-39-9(36)4-2)40(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4H,2-3,5-8H2,1H3

InChIKey

AQQNNAXBGPWALO-UHFFFAOYSA-N

Compound name

2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl prop-2-enoate

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]+	654.06014	204.5
[M+Na]+	676.04208	210.0
[M-H]-	652.04558	215.5
[M+NH4]+	671.08668	219.5
[M+K]+	692.01602	220.7
[M+H-H2O]+	636.05012	193.4
[M+HCOO]-	698.05106	220.1
[M+CH3COO]-	712.06671	260.5
[M+Na-2H]-	674.02753	201.3
[M]+	653.05231	205.1
[M]-	653.05341	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.06014

204.5

[M+Na]+

676.04208

210.0

[M-H]-

652.04558

215.5

[M+NH4]+

671.08668

219.5

[M+K]+

692.01602

220.7

[M+H-H2O]+

636.05012

193.4

[M+HCOO]-

698.05106

220.1

[M+CH3COO]-

712.06671

260.5

[M+Na-2H]-

674.02753

201.3

[M]+

653.05231

205.1

[M]-

653.05341

205.1

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

2-propenoic acid, 2-(butyl((1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl)amino)ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe