PubChemLite - [ethyl(3-{[(heptadecafluorooctyl)sulfonyl]amino}propyl)amino]oxidanide (C13H12F17N2O3S)

Structural Information

Molecular Formula

SMILES

CCN(CCCNS(=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)[O-]

InChI

InChI=1S/C13H12F17N2O3S/c1-2-32(33)5-3-4-31-36(34,35)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,2-5H2,1H3/q-1

InChIKey

BLEPWNQXFFYAEL-UHFFFAOYSA-N

Compound name

N-[3-[ethyl(oxido)amino]propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-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]+	600.03698	188.5
[M+Na]+	622.01892	192.8
[M-H]-	598.02242	197.4
[M+NH4]+	617.06352	199.5
[M+K]+	637.99286	205.8
[M+H-H2O]+	582.02696	172.6
[M+HCOO]-	644.02790	203.0
[M+CH3COO]-	658.04355	252.6
[M+Na-2H]-	620.00437	185.6
[M]+	599.02915	185.5
[M]-	599.03025	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.03698

188.5

[M+Na]+

622.01892

192.8

[M-H]-

598.02242

197.4

[M+NH4]+

617.06352

199.5

[M+K]+

637.99286

205.8

[M+H-H2O]+

582.02696

172.6

[M+HCOO]-

644.02790

203.0

[M+CH3COO]-

658.04355

252.6

[M+Na-2H]-

620.00437

185.6

[M]+

599.02915

185.5

[M]-

599.03025

185.5

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

[ethyl(3-{[(heptadecafluorooctyl)sulfonyl]amino}propyl)amino]oxidanide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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