CID 138396253

Dtxsid90893322

Structural Information

Molecular Formula
C11H8F13NO3
SMILES
CCN(CC(=O)O)C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H8F13NO3/c1-2-25(3-4(26)27)5(28)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-3H2,1H3,(H,26,27)
InChIKey
WQOPHOQWUOUNDF-UHFFFAOYSA-N
Compound name
2-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

449.02966 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.03694 166.3
[M+Na]+ 472.01888 175.2
[M-H]- 448.02238 176.3
[M+NH4]+ 467.06348 177.8
[M+K]+ 487.99282 179.3
[M+H-H2O]+ 432.02692 159.4
[M+HCOO]- 494.02786 180.2
[M+CH3COO]- 508.04351 231.1
[M+Na-2H]- 470.00433 165.4
[M]+ 449.02911 163.2
[M]- 449.03021 163.2
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.