CID 155821634

1-ethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
CCC12CC(C1)(CO2)C(=O)O
InChI
InChI=1S/C8H12O3/c1-2-8-3-7(4-8,5-11-8)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
ZZMPEFFDZIVBDY-UHFFFAOYSA-N
Compound name
1-ethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

156.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 139.0
[M+Na]+ 179.06786 145.4
[M-H]- 155.07136 139.9
[M+NH4]+ 174.11246 162.2
[M+K]+ 195.04180 147.4
[M+H-H2O]+ 139.07590 134.1
[M+HCOO]- 201.07684 154.8
[M+CH3COO]- 215.09249 178.3
[M+Na-2H]- 177.05331 147.7
[M]+ 156.07809 152.7
[M]- 156.07919 152.7
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