CID 11027846

88992-46-5

Structural Information

Molecular Formula
C14H19F13NOS
SMILES
C[N+](C)(C)CC(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C14H19F13NOS/c1-28(2,3)6-8(29)7-30-5-4-9(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
CNMMRRVECJZEIU-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

496.09796 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.10524 202.3
[M+Na]+ 519.08718 206.2
[M-H]- 495.09068 205.0
[M+NH4]+ 514.13178 208.2
[M+K]+ 535.06112 212.0
[M+H-H2O]+ 479.09522 187.3
[M+HCOO]- 541.09616 219.6
[M+CH3COO]- 555.11181 233.9
[M+Na-2H]- 517.07263 195.6
[M]+ 496.09741 200.6
[M]- 496.09851 200.6
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

patents stripe