CID 139594630

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

Structural Information

Molecular Formula
C18H22F17N2OS
SMILES
C[N+](C)(C)CCCNC(=O)CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C18H21F17N2OS/c1-37(2,3)7-4-6-36-10(38)9-39-8-5-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h4-9H2,1-3H3/p+1
InChIKey
CUWUAEIZIQXVPH-UHFFFAOYSA-O
Compound name
3-[[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetyl]amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

637.11816 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.12544 225.3
[M+Na]+ 660.10738 229.6
[M-H]- 636.11088 233.3
[M+NH4]+ 655.15198 234.7
[M+K]+ 676.08132 239.0
[M+H-H2O]+ 620.11542 208.2
[M+HCOO]- 682.11636 241.6
[M+CH3COO]- 696.13201 258.3
[M+Na-2H]- 658.09283 218.9
[M]+ 637.11761 221.7
[M]- 637.11871 221.7
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.