CID 165362539

2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanamido)ethanesulfonic acid

Structural Information

Molecular Formula
C12H10F15NO4S
SMILES
C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C12H10F15NO4S/c13-6(14,2-1-5(29)28-3-4-33(30,31)32)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1-4H2,(H,28,29)(H,30,31,32)
InChIKey
OYMHNAGKAKNMTM-UHFFFAOYSA-N
Compound name
2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

549.0091 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.016376 176.8
[M+Na]+ 571.998318 181.0
[M-H]- 548.001824 185.1
[M+NH4]+ 567.042923 185.8
[M+K]+ 587.972258 188.5
[M+H-H2O]+ 532.006360 164.9
[M+HCOO]- 594.007301 193.1
[M+CH3COO]- 608.022951 240.1
[M+Na-2H]- 569.983766 173.5
[M]+ 549.00855142 175.5
[M]- 549.00964858 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.