CID 12765157

4-fluorobicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C9H13FO2
SMILES
C1CC2(CCC1(CC2)C(=O)O)F
InChI
InChI=1S/C9H13FO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)
InChIKey
CCOTVPAWNHYJSJ-UHFFFAOYSA-N
Compound name
4-fluorobicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

172.08995 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.097226 139.2
[M+Na]+ 195.079168 144.4
[M-H]- 171.082674 133.6
[M+NH4]+ 190.123773 166.7
[M+K]+ 211.053108 141.7
[M+H-H2O]+ 155.087210 134.4
[M+HCOO]- 217.088151 148.1
[M+CH3COO]- 231.103801 149.5
[M+Na-2H]- 193.064616 150.5
[M]+ 172.08940142 137.3
[M]- 172.09049858 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe