CID 139595239

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

Structural Information

Molecular Formula
C16H22F13N2O2S
SMILES
C[N+](C)(C)CCCNC(=O)CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H21F13N2O2S/c1-31(2,3)7-4-6-30-10(32)9-34(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
HIPOUODKNYHORG-UHFFFAOYSA-O
Compound name
trimethyl-[3-[[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinyl)acetyl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

553.11945 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.12673 212.7
[M+Na]+ 576.10867 218.9
[M-H]- 552.11217 220.4
[M+NH4]+ 571.15327 222.3
[M+K]+ 592.08261 224.3
[M+H-H2O]+ 536.11671 198.4
[M+HCOO]- 598.11765 228.2
[M+CH3COO]- 612.13330 245.1
[M+Na-2H]- 574.09412 206.4
[M]+ 553.11890 209.2
[M]- 553.12000 209.2
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.