CID 138394714

8-sulfoperfluoro-2,5-dimethyl-3,6-dioxaoctanoic acid

Structural Information

Molecular Formula
C8H2F14O7S
SMILES
C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)F)O
InChI
InChI=1S/C8H2F14O7S/c9-2(1(23)24,4(11,12)13)28-6(17,18)3(10,5(14,15)16)29-7(19,20)8(21,22)30(25,26)27/h(H,23,24)(H,25,26,27)
InChIKey
VTRBUVRUSRRZHZ-UHFFFAOYSA-N
Compound name
2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)propoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.92978 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.93706 162.0
[M+Na]+ 530.91900 164.0
[M-H]- 506.92250 171.2
[M+NH4]+ 525.96360 171.8
[M+K]+ 546.89294 170.4
[M+H-H2O]+ 490.92704 150.6
[M+HCOO]- 552.92798 180.1
[M+CH3COO]- 566.94363 226.4
[M+Na-2H]- 528.90445 159.2
[M]+ 507.92923 163.6
[M]- 507.93033 163.6
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.