CID 105447821

2,2-difluoro-3-(oxan-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H12F2O3
SMILES
C1COCCC1CC(C(=O)O)(F)F
InChI
InChI=1S/C8H12F2O3/c9-8(10,7(11)12)5-6-1-3-13-4-2-6/h6H,1-5H2,(H,11,12)
InChIKey
SFEUYKNPWRBCDQ-UHFFFAOYSA-N
Compound name
2,2-difluoro-3-(oxan-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.07545 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08273 138.6
[M+Na]+ 217.06467 143.4
[M-H]- 193.06817 138.0
[M+NH4]+ 212.10927 155.5
[M+K]+ 233.03861 143.4
[M+H-H2O]+ 177.07271 131.9
[M+HCOO]- 239.07365 152.9
[M+CH3COO]- 253.08930 178.6
[M+Na-2H]- 215.05012 143.3
[M]+ 194.07490 132.7
[M]- 194.07600 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.