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]+ 227.164166 146.3
[M+Na]+ 249.146108 148.7
[M-H]- 225.149614 147.1
[M+NH4]+ 244.190713 167.9
[M+K]+ 265.120048 150.3
[M+H-H2O]+ 209.154150 139.2
[M+HCOO]- 271.155091 152.0
[M+CH3COO]- 285.170741 156.0
[M+Na-2H]- 247.131556 159.2
[M]+ 226.15634142 146.3
[M]- 226.15743858 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.