CID 102331878

2-chloro-perfluoroethercarboxylate congener 0,3

Structural Information

Molecular Formula
C14HClF26O6
SMILES
C(=O)(C(OC(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)Cl)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)O
InChI
InChI=1S/C14HClF26O6/c15-3(18,7(22,23)24)11(34,35)47-14(40,41)6(21,10(31,32)33)46-13(38,39)5(20,9(28,29)30)45-12(36,37)4(19,8(25,26)27)44-2(16,17)1(42)43/h(H,42,43)
InChIKey
VWBHFMHYSNPDBL-UHFFFAOYSA-N
Compound name
2-[1-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

793.90466 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.91194 200.1
[M+Na]+ 816.89388 202.0
[M-H]- 792.89738 215.1
[M+NH4]+ 811.93848 214.7
[M+K]+ 832.86782 216.6
[M+H-H2O]+ 776.90192 187.0
[M+HCOO]- 838.90286 215.9
[M+CH3COO]- 852.91851 265.4
[M+Na-2H]- 814.87933 201.3
[M]+ 793.90411 201.4
[M]- 793.90521 201.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.