CID 138394413

8:2 fluorotelomer thia ethanoamido propyl betaine

Structural Information

Molecular Formula
C19H22F17N2O3S
SMILES
C[N+](C)(CCCNC(=O)CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C19H21F17N2O3S/c1-38(2,8-11(40)41)6-3-5-37-10(39)9-42-7-4-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h3-9H2,1-2H3,(H-,37,39,40,41)/p+1
InChIKey
HCQLOKCIMHNDSL-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-[[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetyl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

681.108 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.11528 226.5
[M+Na]+ 704.09722 229.8
[M-H]- 680.10072 236.8
[M+NH4]+ 699.14182 236.7
[M+K]+ 720.07116 239.7
[M+H-H2O]+ 664.10526 209.1
[M+HCOO]- 726.10620 239.4
[M+CH3COO]- 740.12185 260.8
[M+Na-2H]- 702.08267 219.6
[M]+ 681.10745 222.0
[M]- 681.10855 222.0
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.