CID 57709734

4:2 fluorotelomer thioether amido sulfonic acid

Structural Information

Molecular Formula
C13H18F9NO4S2
SMILES
CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H18F9NO4S2/c1-9(2,7-29(25,26)27)23-8(24)3-5-28-6-4-10(14,15)11(16,17)12(18,19)13(20,21)22/h3-7H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKey
VIHJAWYQCFERKN-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoylamino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

7
Patents

487.05334 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.06062 191.8
[M+Na]+ 510.04256 185.1
[M-H]- 486.04606 183.1
[M+NH4]+ 505.08716 187.5
[M+K]+ 526.01650 190.1
[M+H-H2O]+ 470.05060 178.8
[M+HCOO]- 532.05154 196.7
[M+CH3COO]- 546.06719 230.0
[M+Na-2H]- 508.02801 193.3
[M]+ 487.05279 184.0
[M]- 487.05389 184.0
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

patents stripe