CID 15211612

Methyl 7,7,7-trifluoro-6-oxoheptanoate

Structural Information

Molecular Formula
C8H11F3O3
SMILES
COC(=O)CCCCC(=O)C(F)(F)F
InChI
InChI=1S/C8H11F3O3/c1-14-7(13)5-3-2-4-6(12)8(9,10)11/h2-5H2,1H3
InChIKey
RCVNOYFOKLEMRY-UHFFFAOYSA-N
Compound name
methyl 7,7,7-trifluoro-6-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

212.06602 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07330 141.6
[M+Na]+ 235.05524 148.8
[M-H]- 211.05874 137.8
[M+NH4]+ 230.09984 160.2
[M+K]+ 251.02918 148.3
[M+H-H2O]+ 195.06328 134.5
[M+HCOO]- 257.06422 159.2
[M+CH3COO]- 271.07987 186.2
[M+Na-2H]- 233.04069 144.2
[M]+ 212.06547 140.9
[M]- 212.06657 140.9
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

patents stripe