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]+ 195.08273 139.5
[M+Na]+ 217.06467 144.5
[M-H]- 193.06817 139.0
[M+NH4]+ 212.10927 158.3
[M+K]+ 233.03861 144.9
[M+H-H2O]+ 177.07271 133.1
[M+HCOO]- 239.07365 154.3
[M+CH3COO]- 253.08930 178.7
[M+Na-2H]- 215.05012 143.2
[M]+ 194.07490 133.8
[M]- 194.07600 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.