CID 84773053

4-(1,1-difluoroethyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C8H12F2O3
SMILES
CC(C1(CCOCC1)C(=O)O)(F)F
InChI
InChI=1S/C8H12F2O3/c1-7(9,10)8(6(11)12)2-4-13-5-3-8/h2-5H2,1H3,(H,11,12)
InChIKey
QPIWAKWSAQKDGU-UHFFFAOYSA-N
Compound name
4-(1,1-difluoroethyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.07545 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08273 138.1
[M+Na]+ 217.06467 143.8
[M-H]- 193.06817 137.8
[M+NH4]+ 212.10927 157.1
[M+K]+ 233.03861 144.2
[M+H-H2O]+ 177.07271 132.4
[M+HCOO]- 239.07365 152.4
[M+CH3COO]- 253.08930 178.2
[M+Na-2H]- 215.05012 144.1
[M]+ 194.07490 132.6
[M]- 194.07600 132.6
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.