CID 175721

1-cyclohexyl-4-ethylbicycloorthocarboxylate

Structural Information

Molecular Formula
C13H22O3
SMILES
CCC12COC(OC1)(OC2)C3CCCCC3
InChI
InChI=1S/C13H22O3/c1-2-12-8-14-13(15-9-12,16-10-12)11-6-4-3-5-7-11/h11H,2-10H2,1H3
InChIKey
PGMPWEGLIACGIU-UHFFFAOYSA-N
Compound name
1-cyclohexyl-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.15689 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 146.3
[M+Na]+ 249.14611 148.7
[M-H]- 225.14961 147.1
[M+NH4]+ 244.19071 167.9
[M+K]+ 265.12005 150.3
[M+H-H2O]+ 209.15415 139.2
[M+HCOO]- 271.15509 152.0
[M+CH3COO]- 285.17074 156.0
[M+Na-2H]- 247.13156 159.2
[M]+ 226.15634 146.3
[M]- 226.15744 146.3
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.