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

1
Patents

180.0598 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.067076 134.8
[M+Na]+ 203.049018 140.3
[M-H]- 179.052524 134.5
[M+NH4]+ 198.093623 154.2
[M+K]+ 219.022958 140.9
[M+H-H2O]+ 163.057060 128.6
[M+HCOO]- 225.058001 150.0
[M+CH3COO]- 239.073651 175.7
[M+Na-2H]- 201.034466 139.1
[M]+ 180.05925142 128.7
[M]- 180.06034858 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

patents stripe