CID 165631527

3,3-difluoro-3-(oxan-2-yl)propanoic acid

Structural Information

Molecular Formula
C8H12F2O3
SMILES
C1CCOC(C1)C(CC(=O)O)(F)F
InChI
InChI=1S/C8H12F2O3/c9-8(10,5-7(11)12)6-3-1-2-4-13-6/h6H,1-5H2,(H,11,12)
InChIKey
BYKABDSMCVZFNQ-UHFFFAOYSA-N
Compound name
3,3-difluoro-3-(oxan-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.07545 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.082726 138.6
[M+Na]+ 217.064668 143.4
[M-H]- 193.068174 138.0
[M+NH4]+ 212.109273 155.5
[M+K]+ 233.038608 143.4
[M+H-H2O]+ 177.072710 131.9
[M+HCOO]- 239.073651 152.9
[M+CH3COO]- 253.089301 178.6
[M+Na-2H]- 215.050116 143.3
[M]+ 194.07490142 132.7
[M]- 194.07599858 132.7
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.