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]+ 611.11452 219.2
[M+Na]+ 633.09646 222.2
[M-H]- 609.09996 223.8
[M+NH4]+ 628.14106 227.9
[M+K]+ 649.07040 231.9
[M+H-H2O]+ 593.10450 202.6
[M+HCOO]- 655.10544 238.7
[M+CH3COO]- 669.12109 253.4
[M+Na-2H]- 631.08191 212.8
[M]+ 610.10669 218.0
[M]- 610.10779 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.