CID 162396542

Dtxsid801033527

Structural Information

Molecular Formula
C17H21F17NOS
SMILES
C[N+](C)(C)CCOCCSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H21F17NOS/c1-35(2,3)5-6-36-7-9-37-8-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h4-9H2,1-3H3/q+1
InChIKey
JBIBZHDBXIOSRO-UHFFFAOYSA-N
Compound name
2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethoxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

610.10724 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.114516 219.2
[M+Na]+ 633.096458 222.2
[M-H]- 609.099964 223.8
[M+NH4]+ 628.141063 227.9
[M+K]+ 649.070398 231.9
[M+H-H2O]+ 593.104500 202.6
[M+HCOO]- 655.105441 238.7
[M+CH3COO]- 669.121091 253.4
[M+Na-2H]- 631.081906 212.8
[M]+ 610.10669142 218.0
[M]- 610.10778858 218.0
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.