CID 162396491

Dtxsid901032522

Structural Information

Molecular Formula
C18H23F15NO2S
SMILES
CC(CSCCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C18H23F15NO2S/c1-10(11(35)36-7-6-34(2,3)4)9-37-8-5-12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)33/h10H,5-9H2,1-4H3/q+1
InChIKey
HXJCXCPEFPWBMN-UHFFFAOYSA-N
Compound name
trimethyl-[2-[2-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)propanoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

602.121 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.12828 222.3
[M+Na]+ 625.11022 226.4
[M-H]- 601.11372 228.8
[M+NH4]+ 620.15482 233.5
[M+K]+ 641.08416 235.4
[M+H-H2O]+ 585.11826 207.5
[M+HCOO]- 647.11920 238.1
[M+CH3COO]- 661.13485 251.9
[M+Na-2H]- 623.09567 215.6
[M]+ 602.12045 221.0
[M]- 602.12155 221.0
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.