CID 176514734

7:1:3 ftb

Structural Information

Molecular Formula
C15H16F16NO2
SMILES
C[N+](C)(CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)O
InChI
InChI=1S/C15H15F16NO2/c1-32(2,6-8(33)34)5-3-4-7(16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h7H,3-6H2,1-2H3/p+1
InChIKey
WSRKCBWTLLIACS-UHFFFAOYSA-O
Compound name
carboxymethyl-(4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-hexadecafluoroundecyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.0925 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.09978 200.3
[M+Na]+ 569.08172 205.9
[M-H]- 545.08522 210.2
[M+NH4]+ 564.12632 210.6
[M+K]+ 585.05566 213.1
[M+H-H2O]+ 529.08976 185.5
[M+HCOO]- 591.09070 216.9
[M+CH3COO]- 605.10635 242.3
[M+Na-2H]- 567.06717 196.4
[M]+ 546.09195 196.0
[M]- 546.09305 196.0
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.