PubChemLite - 4:2 fluorotelomer thia ethanoamido propyl betaine (C15H22F9N2O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H21F9N2O3S/c1-26(2,8-11(28)29)6-3-5-25-10(27)9-30-7-4-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-9H2,1-2H3,(H-,25,27,28,29)/p+1

InChIKey

BPAWUUWJZZQNHZ-UHFFFAOYSA-O

Compound name

carboxymethyl-dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)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]+	482.12801	203.1
[M+Na]+	504.10995	209.1
[M-H]-	480.11345	207.1
[M+NH4]+	499.15455	208.8
[M+K]+	520.08389	210.1
[M+H-H2O]+	464.11799	190.4
[M+HCOO]-	526.11893	217.0
[M+CH3COO]-	540.13458	230.9
[M+Na-2H]-	502.09540	195.2
[M]+	481.12018	198.8
[M]-	481.12128	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.12801

203.1

[M+Na]+

504.10995

209.1

[M-H]-

480.11345

207.1

[M+NH4]+

499.15455

208.8

[M+K]+

520.08389

210.1

[M+H-H2O]+

464.11799

190.4

[M+HCOO]-

526.11893

217.0

[M+CH3COO]-

540.13458

230.9

[M+Na-2H]-

502.09540

195.2

[M]+

481.12018

198.8

[M]-

481.12128

198.8

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

4:2 fluorotelomer thia ethanoamido propyl betaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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