CID 169447946

2-chloro-perfluoroethercarboxylate congener 0,4

Structural Information

Molecular Formula
C17HClF32O7
SMILES
C(=O)(C(OC(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)(C(F)(F)F)F)(F)F)O
InChI
InChI=1S/C17HClF32O7/c18-3(21,8(26,27)28)13(41,42)57-17(49,50)7(25,12(38,39)40)56-16(47,48)6(24,11(35,36)37)55-15(45,46)5(23,10(32,33)34)54-14(43,44)4(22,9(29,30)31)53-2(19,20)1(51)52/h(H,51,52)
InChIKey
HWPVWYVBOOKNTN-UHFFFAOYSA-N
Compound name
2-[1-[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-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

959.88995 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.89723 224.3
[M+Na]+ 982.87917 224.9
[M-H]- 958.88267 240.1
[M+NH4]+ 977.92377 238.8
[M+K]+ 998.85311 240.9
[M+H-H2O]+ 942.88721 211.3
[M+HCOO]- 1004.8882 237.6
[M+CH3COO]- 1018.9038 275.0
[M+Na-2H]- 980.86462 226.6
[M]+ 959.88940 224.7
[M]- 959.89050 224.7
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.