CID 154577655

2298137-66-1

Structural Information

Molecular Formula
C9H12F2O3
SMILES
COC(=O)C1CC(CCC1=O)C(F)F
InChI
InChI=1S/C9H12F2O3/c1-14-9(13)6-4-5(8(10)11)2-3-7(6)12/h5-6,8H,2-4H2,1H3
InChIKey
HCALVKNKFVFPKN-UHFFFAOYSA-N
Compound name
methyl 5-(difluoromethyl)-2-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.07545 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.08273 140.5
[M+Na]+ 229.06467 146.9
[M-H]- 205.06817 141.1
[M+NH4]+ 224.10927 159.4
[M+K]+ 245.03861 146.1
[M+H-H2O]+ 189.07271 133.5
[M+HCOO]- 251.07365 157.7
[M+CH3COO]- 265.08930 185.6
[M+Na-2H]- 227.05012 140.9
[M]+ 206.07490 136.2
[M]- 206.07600 136.2
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.