CID 138394403

12:2 fluorotelomer thioether amido sulfonic acid

Structural Information

Molecular Formula
C21H18F25NO4S2
SMILES
CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C21H18F25NO4S2/c1-9(2,7-53(49,50)51)47-8(48)3-5-52-6-4-10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)20(42,43)21(44,45)46/h3-7H2,1-2H3,(H,47,48)(H,49,50,51)
InChIKey
MLRBWXVBYIXMHE-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfanyl)propanoylamino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

887.02783 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.03511 234.2
[M+Na]+ 910.01705 233.5
[M-H]- 886.02055 245.2
[M+NH4]+ 905.06165 246.0
[M+K]+ 925.99099 250.7
[M+H-H2O]+ 870.02509 218.0
[M+HCOO]- 932.02603 245.8
[M+CH3COO]- 946.04168 277.6
[M+Na-2H]- 908.00250 231.0
[M]+ 887.02728 235.9
[M]- 887.02838 235.9
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.