CID 175755

1-cyclopentyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C13H22O3
SMILES
CC(C)C12COC(OC1)(OC2)C3CCCC3
InChI
InChI=1S/C13H22O3/c1-10(2)12-7-14-13(15-8-12,16-9-12)11-5-3-4-6-11/h10-11H,3-9H2,1-2H3
InChIKey
SEGPUWHDYYKOHF-UHFFFAOYSA-N
Compound name
1-cyclopentyl-4-propan-2-yl-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 147.7
[M+Na]+ 249.14611 150.8
[M-H]- 225.14961 148.7
[M+NH4]+ 244.19071 171.2
[M+K]+ 265.12005 152.2
[M+H-H2O]+ 209.15415 142.6
[M+HCOO]- 271.15509 154.5
[M+CH3COO]- 285.17074 158.0
[M+Na-2H]- 247.13156 157.7
[M]+ 226.15634 149.2
[M]- 226.15744 149.2
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.