CID 15333600

Dtxsid501033011

Structural Information

Molecular Formula
C13H17F13NS
SMILES
C[N+](C)(C)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H17F13NS/c1-27(2,3)5-7-28-6-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4-7H2,1-3H3/q+1
InChIKey
GQSDFNRUVYALSL-UHFFFAOYSA-N
Compound name
trimethyl-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

466.0874 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.09468 198.9
[M+Na]+ 489.07662 204.0
[M-H]- 465.08012 200.3
[M+NH4]+ 484.12122 204.9
[M+K]+ 505.05056 208.9
[M+H-H2O]+ 449.08466 171.4
[M+HCOO]- 511.08560 220.2
[M+CH3COO]- 525.10125 231.7
[M+Na-2H]- 487.06207 188.3
[M]+ 466.08685 198.7
[M]- 466.08795 198.7
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.