CID 80695924

4-(2-fluoroethyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C8H13FO3
SMILES
C1COCCC1(CCF)C(=O)O
InChI
InChI=1S/C8H13FO3/c9-4-1-8(7(10)11)2-5-12-6-3-8/h1-6H2,(H,10,11)
InChIKey
NLPIJVNEUMYWNW-UHFFFAOYSA-N
Compound name
4-(2-fluoroethyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.08487 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.092146 136.3
[M+Na]+ 199.074088 141.6
[M-H]- 175.077594 137.2
[M+NH4]+ 194.118693 156.0
[M+K]+ 215.048028 141.9
[M+H-H2O]+ 159.082130 130.8
[M+HCOO]- 221.083071 153.3
[M+CH3COO]- 235.098721 175.0
[M+Na-2H]- 197.059536 142.0
[M]+ 176.08432142 132.5
[M]- 176.08541858 132.5
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.