CID 139594934

3-[[2-[(perfluorohexyl)ethylthio]acetyl]amino]-n,n,n-trimethyl-1-propanaminium

Structural Information

Molecular Formula
C16H22F13N2OS
SMILES
C[N+](C)(C)CCCNC(=O)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H21F13N2OS/c1-31(2,3)7-4-6-30-10(32)9-33-8-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-9H2,1-3H3/p+1
InChIKey
FMRXMODDOJWYSC-UHFFFAOYSA-O
Compound name
trimethyl-[3-[[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetyl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

537.1245 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.13178 213.4
[M+Na]+ 560.11372 219.1
[M-H]- 536.11722 218.4
[M+NH4]+ 555.15832 220.7
[M+K]+ 576.08766 224.4
[M+H-H2O]+ 520.12176 198.3
[M+HCOO]- 582.12270 230.4
[M+CH3COO]- 596.13835 244.0
[M+Na-2H]- 558.09917 206.4
[M]+ 537.12395 210.0
[M]- 537.12505 210.0
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.