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

1
Patents

194.07545 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.082726 138.1
[M+Na]+ 217.064668 143.8
[M-H]- 193.068174 137.8
[M+NH4]+ 212.109273 157.1
[M+K]+ 233.038608 144.2
[M+H-H2O]+ 177.072710 132.4
[M+HCOO]- 239.073651 152.4
[M+CH3COO]- 253.089301 178.2
[M+Na-2H]- 215.050116 144.1
[M]+ 194.07490142 132.6
[M]- 194.07599858 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

patents stripe