CID 165861060

3-(4,4-difluorocyclohexyl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C9H12F2O3
SMILES
C1CC(CCC1CC(=O)C(=O)O)(F)F
InChI
InChI=1S/C9H12F2O3/c10-9(11)3-1-6(2-4-9)5-7(12)8(13)14/h6H,1-5H2,(H,13,14)
InChIKey
FLMVOSKYOQTKME-UHFFFAOYSA-N
Compound name
3-(4,4-difluorocyclohexyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

206.07545 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.08273 141.6
[M+Na]+ 229.06467 147.4
[M-H]- 205.06817 140.6
[M+NH4]+ 224.10927 161.3
[M+K]+ 245.03861 145.9
[M+H-H2O]+ 189.07271 135.5
[M+HCOO]- 251.07365 157.1
[M+CH3COO]- 265.08930 182.0
[M+Na-2H]- 227.05012 143.2
[M]+ 206.07490 135.3
[M]- 206.07600 135.3
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