PubChemLite - 2-chloro-perfluoroethercarboxylate congener 1,2 (C13HClF24O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13HClF24O6/c14-3(17,6(20,21)22)10(32,33)43-13(38,9(29,30)31)44-12(36,37)5(19,8(26,27)28)42-11(34,35)4(18,7(23,24)25)41-2(15,16)1(39)40/h(H,39,40)

InChIKey

WSUKXTDODKPVPK-UHFFFAOYSA-N

Compound name

2-[1-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,2,2,2-tetrafluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-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]+	744.91512	192.7
[M+Na]+	766.89706	194.9
[M-H]-	742.90056	207.2
[M+NH4]+	761.94166	207.1
[M+K]+	782.87100	208.6
[M+H-H2O]+	726.90510	179.9
[M+HCOO]-	788.90604	209.3
[M+CH3COO]-	802.92169	260.8
[M+Na-2H]-	764.88251	193.4
[M]+	743.90729	194.2
[M]-	743.90839	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.91512

192.7

[M+Na]+

766.89706

194.9

[M-H]-

742.90056

207.2

[M+NH4]+

761.94166

207.1

[M+K]+

782.87100

208.6

[M+H-H2O]+

726.90510

179.9

[M+HCOO]-

788.90604

209.3

[M+CH3COO]-

802.92169

260.8

[M+Na-2H]-

764.88251

193.4

[M]+

743.90729

194.2

[M]-

743.90839

194.2

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

2-chloro-perfluoroethercarboxylate congener 1,2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe