PubChemLite - 13285-40-0 (C17H16F17NO4S)

Structural Information

Molecular Formula

SMILES

CCCN(CCOC(=O)C(=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/c1-4-5-35(6-7-39-9(36)8(2)3)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/h2,4-7H2,1,3H3

InChIKey

XBWYIWRSPVIPCH-UHFFFAOYSA-N

Compound name

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl 2-methylprop-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	207.4
[M+Na]+	676.04208	213.3
[M-H]-	652.04558	219.7
[M+NH4]+	671.08668	223.6
[M+K]+	692.01602	224.4
[M+H-H2O]+	636.05012	196.7
[M+HCOO]-	698.05106	220.9
[M+CH3COO]-	712.06671	260.9
[M+Na-2H]-	674.02753	204.5
[M]+	653.05231	208.1
[M]-	653.05341	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.06014

207.4

[M+Na]+

676.04208

213.3

[M-H]-

652.04558

219.7

[M+NH4]+

671.08668

223.6

[M+K]+

692.01602

224.4

[M+H-H2O]+

636.05012

196.7

[M+HCOO]-

698.05106

220.9

[M+CH3COO]-

712.06671

260.9

[M+Na-2H]-

674.02753

204.5

[M]+

653.05231

208.1

[M]-

653.05341

208.1

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

13285-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe