CID 58963615

Dtxsid801033058

Structural Information

Molecular Formula
C12H10F15NO4S
SMILES
CCN(CCS(=O)(=O)O)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H10F15NO4S/c1-2-28(3-4-33(30,31)32)5(29)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3,(H,30,31,32)
InChIKey
QGAIEICJNIJEGZ-UHFFFAOYSA-N
Compound name
2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

549.0091 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.01638 181.6
[M+Na]+ 571.99832 187.1
[M-H]- 548.00182 191.6
[M+NH4]+ 567.04292 193.7
[M+K]+ 587.97226 194.9
[M+H-H2O]+ 532.00636 171.1
[M+HCOO]- 594.00730 197.1
[M+CH3COO]- 608.02295 242.8
[M+Na-2H]- 569.98377 179.1
[M]+ 549.00855 181.4
[M]- 549.00965 181.4
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

patents stripe