CID 138402799

1-(3-(4-((heptadecafluorononyl)oxy)-benzamido)propyl)-n,n,n-trimethylammonium iodide

Structural Information

Molecular Formula
C22H20F19N2O2
SMILES
C[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)OC(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C22H19F19N2O2/c1-43(2,3)10-4-9-42-13(44)11-5-7-12(8-6-11)45-22(40,41)20(35,36)18(31,32)16(27,28)14(23,24)15(25,26)17(29,30)19(33,34)21(37,38)39/h5-8H,4,9-10H2,1-3H3/p+1
InChIKey
FJKOCVKLQDYFKI-UHFFFAOYSA-O
Compound name
trimethyl-[3-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzoyl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

705.12213 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.12941 220.2
[M+Na]+ 728.11135 227.1
[M-H]- 704.11485 233.6
[M+NH4]+ 723.15595 232.5
[M+K]+ 744.08529 235.2
[M+H-H2O]+ 688.11939 204.2
[M+HCOO]- 750.12033 241.0
[M+CH3COO]- 764.13598 267.7
[M+Na-2H]- 726.09680 216.5
[M]+ 705.12158 215.7
[M]- 705.12268 215.7
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.