CID 139594417

N:1:2 ftbs n=6

Structural Information

Molecular Formula
C20H14F28NO2
SMILES
C[N+](C)(CCC(C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)F)CC(=O)O
InChI
InChI=1S/C20H13F28NO2/c1-49(2,5-7(50)51)4-3-6(21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)48/h6H,3-5H2,1-2H3/p+1
InChIKey
BSGPDZMTBOROCF-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-octacosafluorohexadecyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

832.05774 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.065016 242.8
[M+Na]+ 855.046958 245.1
[M-H]- 831.050464 257.9
[M+NH4]+ 850.091563 256.0
[M+K]+ 871.020898 259.9
[M+H-H2O]+ 815.055000 225.8
[M+HCOO]- 877.055941 256.1
[M+CH3COO]- 891.071591 272.4
[M+Na-2H]- 853.032406 241.4
[M]+ 832.05719142 238.4
[M]- 832.05828858 238.4
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.