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

6
Patents

156.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 139.0
[M+Na]+ 179.067858 145.4
[M-H]- 155.071364 139.9
[M+NH4]+ 174.112463 162.2
[M+K]+ 195.041798 147.4
[M+H-H2O]+ 139.075900 134.1
[M+HCOO]- 201.076841 154.8
[M+CH3COO]- 215.092491 178.3
[M+Na-2H]- 177.053306 147.7
[M]+ 156.07809142 152.7
[M]- 156.07918858 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