CID 155821697

1-(fluoromethyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylic acid

Structural Information

Molecular Formula
C8H11FO3
SMILES
C1CC2(CC1(CO2)C(=O)O)CF
InChI
InChI=1S/C8H11FO3/c9-4-8-2-1-7(3-8,5-12-8)6(10)11/h1-5H2,(H,10,11)
InChIKey
XMGSBJPRQMUKSR-UHFFFAOYSA-N
Compound name
1-(fluoromethyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

174.06923 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07651 135.0
[M+Na]+ 197.05845 142.9
[M-H]- 173.06195 136.0
[M+NH4]+ 192.10305 161.9
[M+K]+ 213.03239 142.2
[M+H-H2O]+ 157.06649 131.9
[M+HCOO]- 219.06743 152.9
[M+CH3COO]- 233.08308 174.0
[M+Na-2H]- 195.04390 141.2
[M]+ 174.06868 133.8
[M]- 174.06978 133.8
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