CID 84768080

4-(difluoromethyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C7H10F2O3
SMILES
C1COCCC1(C(F)F)C(=O)O
InChI
InChI=1S/C7H10F2O3/c8-5(9)7(6(10)11)1-3-12-4-2-7/h5H,1-4H2,(H,10,11)
InChIKey
BURNFJAFMBAGBV-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0598 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06708 134.8
[M+Na]+ 203.04902 140.3
[M-H]- 179.05252 134.5
[M+NH4]+ 198.09362 154.2
[M+K]+ 219.02296 140.9
[M+H-H2O]+ 163.05706 128.6
[M+HCOO]- 225.05800 150.0
[M+CH3COO]- 239.07365 175.7
[M+Na-2H]- 201.03447 139.1
[M]+ 180.05925 128.7
[M]- 180.06035 128.7
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.