CID 138394353

N:3 ftbs n=2

Structural Information

Molecular Formula
C12H15F11NO2
SMILES
C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3/p+1
InChIKey
AVOCDJCZFLQTCS-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

7
Patents

414.0927 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09998 179.1
[M+Na]+ 437.08192 186.1
[M-H]- 413.08542 185.1
[M+NH4]+ 432.12652 185.9
[M+K]+ 453.05586 187.6
[M+H-H2O]+ 397.08996 166.3
[M+HCOO]- 459.09090 199.4
[M+CH3COO]- 473.10655 220.1
[M+Na-2H]- 435.06737 175.0
[M]+ 414.09215 176.4
[M]- 414.09325 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe