CID 79424850

1531573-00-8

Structural Information

Molecular Formula
C8H12F2O3
SMILES
C1COCCC1(CC(F)F)C(=O)O
InChI
InChI=1S/C8H12F2O3/c9-6(10)5-8(7(11)12)1-3-13-4-2-8/h6H,1-5H2,(H,11,12)
InChIKey
KQIYPTPUTRZOQV-UHFFFAOYSA-N
Compound name
4-(2,2-difluoroethyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.07545 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.082726 139.5
[M+Na]+ 217.064668 144.5
[M-H]- 193.068174 139.0
[M+NH4]+ 212.109273 158.3
[M+K]+ 233.038608 144.9
[M+H-H2O]+ 177.072710 133.1
[M+HCOO]- 239.073651 154.3
[M+CH3COO]- 253.089301 178.7
[M+Na-2H]- 215.050116 143.2
[M]+ 194.07490142 133.8
[M]- 194.07599858 133.8
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.