PubChemLite - 6:2 fluorotelomer thia ethanoamido propyl betaine (C17H22F13N2O3S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCNC(=O)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O

InChI

InChI=1S/C17H21F13N2O3S/c1-32(2,8-11(34)35)6-3-5-31-10(33)9-36-7-4-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h3-9H2,1-2H3,(H-,31,33,34,35)/p+1

InChIKey

AMCIQVNAIRYFGE-UHFFFAOYSA-O

Compound name

carboxymethyl-dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetyl]amino]propyl]azanium

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]+	582.12168	213.8
[M+Na]+	604.10362	218.5
[M-H]-	580.10712	221.3
[M+NH4]+	599.14822	222.0
[M+K]+	620.07756	224.3
[M+H-H2O]+	564.11166	198.4
[M+HCOO]-	626.11260	227.4
[M+CH3COO]-	640.12825	247.0
[M+Na-2H]-	602.08907	206.3
[M]+	581.11385	209.2
[M]-	581.11495	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.12168

213.8

[M+Na]+

604.10362

218.5

[M-H]-

580.10712

221.3

[M+NH4]+

599.14822

222.0

[M+K]+

620.07756

224.3

[M+H-H2O]+

564.11166

198.4

[M+HCOO]-

626.11260

227.4

[M+CH3COO]-

640.12825

247.0

[M+Na-2H]-

602.08907

206.3

[M]+

581.11385

209.2

[M]-

581.11495

209.2

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

6:2 fluorotelomer thia ethanoamido propyl betaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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