CID 162396494

Dtxsid501033285

Structural Information

Molecular Formula
C13H12F16O6S
SMILES
C(C(COCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OS(=O)(=O)O)OCC(C(F)F)(F)F
InChI
InChI=1S/C13H12F16O6S/c14-6(15)8(18,19)3-33-1-5(35-36(30,31)32)2-34-4-9(20,21)11(24,25)13(28,29)12(26,27)10(22,23)7(16)17/h5-7H,1-4H2,(H,30,31,32)
InChIKey
ZNANAUTVZOSEEQ-UHFFFAOYSA-N
Compound name
[1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

600.0099 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.01718 190.4
[M+Na]+ 622.99912 193.1
[M-H]- 599.00262 197.1
[M+NH4]+ 618.04372 202.4
[M+K]+ 638.97306 202.1
[M+H-H2O]+ 583.00716 181.6
[M+HCOO]- 645.00810 201.7
[M+CH3COO]- 659.02375 246.7
[M+Na-2H]- 620.98457 185.9
[M]+ 600.00935 189.3
[M]- 600.01045 189.3
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.