CID 139594690

Mopflsa n=3

Structural Information

Molecular Formula
C7HF15O5S
SMILES
C(C(OC(C(OC(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)S(=O)(=O)O)(F)F
InChI
InChI=1S/C7HF15O5S/c8-1(9,7(21,22)28(23,24)25)3(13,14)26-5(17,18)6(19,20)27-4(15,16)2(10,11)12/h(H,23,24,25)
InChIKey
DEMGIBZDDIWHRW-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3-hexafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

481.9305 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.93778 156.6
[M+Na]+ 504.91972 159.5
[M-H]- 480.92322 163.1
[M+NH4]+ 499.96432 165.6
[M+K]+ 520.89366 166.0
[M+H-H2O]+ 464.92776 145.8
[M+HCOO]- 526.92870 177.7
[M+CH3COO]- 540.94435 225.8
[M+Na-2H]- 502.90517 154.9
[M]+ 481.92995 158.3
[M]- 481.93105 158.3
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.