CID 139466798

Ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate

Structural Information

Molecular Formula
C10H14F2O3
SMILES
CCOC(=O)C1CCC(CCC1=O)(F)F
InChI
InChI=1S/C10H14F2O3/c1-2-15-9(14)7-3-5-10(11,12)6-4-8(7)13/h7H,2-6H2,1H3
InChIKey
SFGNRGPUYYOEPI-UHFFFAOYSA-N
Compound name
ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

220.0911 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09838 135.0
[M+Na]+ 243.08032 140.0
[M-H]- 219.08382 137.0
[M+NH4]+ 238.12492 154.0
[M+K]+ 259.05426 143.2
[M+H-H2O]+ 203.08836 129.4
[M+HCOO]- 265.08930 152.3
[M+CH3COO]- 279.10495 188.7
[M+Na-2H]- 241.06577 137.7
[M]+ 220.09055 129.0
[M]- 220.09165 129.0
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