CID 13179260

Methyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

Structural Information

Molecular Formula
C7H5F7O3
SMILES
COC(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H5F7O3/c1-17-4(16)2-3(15)5(8,9)6(10,11)7(12,13)14/h2H2,1H3
InChIKey
GEBZHSIYCXKYAO-UHFFFAOYSA-N
Compound name
methyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

270.0127 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.01998 145.4
[M+Na]+ 293.00192 154.0
[M-H]- 269.00542 137.2
[M+NH4]+ 288.04652 161.3
[M+K]+ 308.97586 153.1
[M+H-H2O]+ 253.00996 136.0
[M+HCOO]- 315.01090 155.9
[M+CH3COO]- 329.02655 195.8
[M+Na-2H]- 290.98737 148.3
[M]+ 270.01215 137.6
[M]- 270.01325 137.6
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