PubChemLite - Perfluoro-(2,5,8-trimethyl-3,6,9-trioxadodecanoic)acid (C12HF23O5)

Structural Information

Molecular Formula

SMILES

C(=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)O

InChI

InChI=1S/C12HF23O5/c13-2(1(36)37,6(18,19)20)38-11(32,33)4(16,8(24,25)26)40-12(34,35)5(17,9(27,28)29)39-10(30,31)3(14,15)7(21,22)23/h(H,36,37)

InChIKey

HPNULWLLEOKCID-UHFFFAOYSA-N

Compound name

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]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]+	662.95298	184.2
[M+Na]+	684.93492	187.0
[M-H]-	660.93842	197.0
[M+NH4]+	679.97952	197.1
[M+K]+	700.90886	199.1
[M+H-H2O]+	644.94296	171.6
[M+HCOO]-	706.94390	201.1
[M+CH3COO]-	720.95955	253.6
[M+Na-2H]-	682.92037	184.6
[M]+	661.94515	182.8
[M]-	661.94625	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.95298

184.2

[M+Na]+

684.93492

187.0

[M-H]-

660.93842

197.0

[M+NH4]+

679.97952

197.1

[M+K]+

700.90886

199.1

[M+H-H2O]+

644.94296

171.6

[M+HCOO]-

706.94390

201.1

[M+CH3COO]-

720.95955

253.6

[M+Na-2H]-

682.92037

184.6

[M]+

661.94515

182.8

[M]-

661.94625

182.8

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

Perfluoro-(2,5,8-trimethyl-3,6,9-trioxadodecanoic)acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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