PubChemLite - Methyl perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoate (C13H3F23O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F

InChI

InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3

InChIKey

POFXNOHVAKKASZ-UHFFFAOYSA-N

Compound name

methyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propanoate

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]+	676.96858	189.6
[M+Na]+	698.95052	193.1
[M-H]-	674.95402	202.6
[M+NH4]+	693.99512	204.2
[M+K]+	714.92446	205.4
[M+H-H2O]+	658.95856	177.8
[M+HCOO]-	720.95950	207.5
[M+CH3COO]-	734.97515	256.9
[M+Na-2H]-	696.93597	190.1
[M]+	675.96075	189.1
[M]-	675.96185	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.96858

189.6

[M+Na]+

698.95052

193.1

[M-H]-

674.95402

202.6

[M+NH4]+

693.99512

204.2

[M+K]+

714.92446

205.4

[M+H-H2O]+

658.95856

177.8

[M+HCOO]-

720.95950

207.5

[M+CH3COO]-

734.97515

256.9

[M+Na-2H]-

696.93597

190.1

[M]+

675.96075

189.1

[M]-

675.96185

189.1

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

Methyl perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe