CID 4423851

Trifluoro-acetic acid 2,6-bis-trifluoroacetoxy-hexyl ester

Structural Information

Molecular Formula
C12H11F9O6
SMILES
C(CCOC(=O)C(F)(F)F)CC(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChI
InChI=1S/C12H11F9O6/c13-10(14,15)7(22)25-4-2-1-3-6(27-9(24)12(19,20)21)5-26-8(23)11(16,17)18/h6H,1-5H2
InChIKey
MOZCKWDBQSBNOI-UHFFFAOYSA-N
Compound name
5,6-bis[(2,2,2-trifluoroacetyl)oxy]hexyl 2,2,2-trifluoroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0412 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.04848 168.7
[M+Na]+ 445.03042 177.7
[M-H]- 421.03392 174.3
[M+NH4]+ 440.07502 181.3
[M+K]+ 461.00436 177.2
[M+H-H2O]+ 405.03846 167.1
[M+HCOO]- 467.03940 181.6
[M+CH3COO]- 481.05505 219.8
[M+Na-2H]- 443.01587 166.2
[M]+ 422.04065 166.5
[M]- 422.04175 166.5
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.