CID 44145704

94159-89-4

Structural Information

Molecular Formula
C15H12F19NO3
SMILES
CN(CC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)O
InChI
InChI=1S/C15H12F19NO3/c1-35(4-6(37)38)3-5(36)2-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h5,36H,2-4H2,1H3,(H,37,38)
InChIKey
MKLVTMHFPWJJQW-UHFFFAOYSA-N
Compound name
2-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

615.0514 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.05868 190.6
[M+Na]+ 638.04062 195.8
[M-H]- 614.04412 203.0
[M+NH4]+ 633.08522 202.5
[M+K]+ 654.01456 206.7
[M+H-H2O]+ 598.04866 178.7
[M+HCOO]- 660.04960 201.5
[M+CH3COO]- 674.06525 254.9
[M+Na-2H]- 636.02607 188.8
[M]+ 615.05085 186.4
[M]- 615.05195 186.4
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.