CID 138394406

N:2 ftsaoham n=3

Structural Information

Molecular Formula
C14H19F13NO2S
SMILES
C[N+](C)(C)CC(CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C14H19F13NO2S/c1-28(2,3)6-8(29)7-31(30)5-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8,29H,4-7H2,1-3H3/q+1
InChIKey
WBFVGXGYAJLRKX-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

512.0929 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.10018 202.0
[M+Na]+ 535.08212 206.4
[M-H]- 511.08562 207.3
[M+NH4]+ 530.12672 210.3
[M+K]+ 551.05606 212.3
[M+H-H2O]+ 495.09016 187.8
[M+HCOO]- 557.09110 217.8
[M+CH3COO]- 571.10675 235.0
[M+Na-2H]- 533.06757 196.0
[M]+ 512.09235 200.1
[M]- 512.09345 200.1
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.