PubChemLite - 3-(2-(perfluorodecyl)ethylsulfanyl)propanoic acid (C15H9F21O2S)

Structural Information

Molecular Formula

SMILES

C(CSCCC(C(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)(F)F)(F)F)C(=O)O

InChI

InChI=1S/C15H9F21O2S/c16-6(17,2-4-39-3-1-5(37)38)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h1-4H2,(H,37,38)

InChIKey

RZGYAHZLGBLHKH-UHFFFAOYSA-N

Compound name

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)propanoic acid

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]+	653.00608	196.8
[M+Na]+	674.98802	198.8
[M-H]-	650.99152	203.1
[M+NH4]+	670.03262	206.4
[M+K]+	690.96196	211.9
[M+H-H2O]+	634.99606	183.8
[M+HCOO]-	696.99700	211.7
[M+CH3COO]-	711.01265	255.6
[M+Na-2H]-	672.97347	194.1
[M]+	651.99825	196.0
[M]-	651.99935	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.00608

196.8

[M+Na]+

674.98802

198.8

[M-H]-

650.99152

203.1

[M+NH4]+

670.03262

206.4

[M+K]+

690.96196

211.9

[M+H-H2O]+

634.99606

183.8

[M+HCOO]-

696.99700

211.7

[M+CH3COO]-

711.01265

255.6

[M+Na-2H]-

672.97347

194.1

[M]+

651.99825

196.0

[M]-

651.99935

196.0

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

3-(2-(perfluorodecyl)ethylsulfanyl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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