CID 174264

Dtxsid30868650

Structural Information

Molecular Formula
C11H10F13NO5S2
SMILES
C(COC(=O)NCCSS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H10F13NO5S2/c12-6(13,1-3-30-5(26)25-2-4-31-32(27,28)29)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)(H,27,28,29)
InChIKey
ORDIGWFKXCZFTD-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-(2-sulfosulfanylethylcarbamoyloxy)octane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

546.9793 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.98658 180.8
[M+Na]+ 569.96852 183.0
[M-H]- 545.97202 184.8
[M+NH4]+ 565.01312 188.1
[M+K]+ 585.94246 189.4
[M+H-H2O]+ 529.97656 170.0
[M+HCOO]- 591.97750 195.8
[M+CH3COO]- 605.99315 236.6
[M+Na-2H]- 567.95397 175.5
[M]+ 546.97875 181.0
[M]- 546.97985 181.0
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.