Chloro-perfluoro trimethyl tetraether tridecanoic acid (C12HClF22O6)

Structural Information

Molecular Formula

SMILES

C(=O)(C(OC(C(OC(C(F)(F)F)(OC(C(F)(F)F)(OC(C(C(F)(F)F)(F)Cl)(F)F)F)F)(F)F)(C(F)(F)F)F)(F)F)O

InChI

InChI=1S/C12HClF22O6/c13-3(16,5(18,19)20)9(30,31)39-11(34,7(24,25)26)41-12(35,8(27,28)29)40-10(32,33)4(17,6(21,22)23)38-2(14,15)1(36)37/h(H,36,37)

InChIKey

KOCZMHDAWFCDQS-UHFFFAOYSA-N

Compound name

2-[1-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,2,2,2-tetrafluoroethoxy]-1,2,2,2-tetrafluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic 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]+	694.918276	185.3
[M+Na]+	716.900218	188.0
[M-H]-	692.903724	199.2
[M+NH4]+	711.944823	199.3
[M+K]+	732.874158	200.4
[M+H-H2O]+	676.908260	173.0
[M+HCOO]-	738.909201	202.6
[M+CH3COO]-	752.924851	255.5
[M+Na-2H]-	714.885666	185.6
[M]+	693.91045142	186.8
[M]-	693.91154858	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.918276

185.3

[M+Na]+

716.900218

188.0

[M-H]-

692.903724

199.2

[M+NH4]+

711.944823

199.3

[M+K]+

732.874158

200.4

[M+H-H2O]+

676.908260

173.0

[M+HCOO]-

738.909201

202.6

[M+CH3COO]-

752.924851

255.5

[M+Na-2H]-

714.885666

185.6

[M]+

693.91045142

186.8

[M]-

693.91154858

186.8

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

Chloro-perfluoro trimethyl tetraether tridecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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