CID 101976936

10:2 fluorotelomer thioether amido amine carboxylic acid

Structural Information

Molecular Formula
C21H21F21N2O3S
SMILES
CN(C)CCCNC(=O)CC(C(=O)O)SCCC(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
InChI
InChI=1S/C21H21F21N2O3S/c1-44(2)6-3-5-43-10(45)8-9(11(46)47)48-7-4-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h9H,3-8H2,1-2H3,(H,43,45)(H,46,47)
InChIKey
PRJMXPHFBREQEJ-UHFFFAOYSA-N
Compound name
4-[3-(dimethylamino)propylamino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

780.09375 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.10103 226.3
[M+Na]+ 803.08297 230.5
[M-H]- 779.08647 239.1
[M+NH4]+ 798.12757 240.2
[M+K]+ 819.05691 244.9
[M+H-H2O]+ 763.09101 213.4
[M+HCOO]- 825.09195 232.5
[M+CH3COO]- 839.10760 278.7
[M+Na-2H]- 801.06842 222.4
[M]+ 780.09320 222.7
[M]- 780.09430 222.7
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.