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]+ 227.164166 147.7
[M+Na]+ 249.146108 150.8
[M-H]- 225.149614 148.7
[M+NH4]+ 244.190713 171.2
[M+K]+ 265.120048 152.2
[M+H-H2O]+ 209.154150 142.6
[M+HCOO]- 271.155091 154.5
[M+CH3COO]- 285.170741 158.0
[M+Na-2H]- 247.131556 157.7
[M]+ 226.15634142 149.2
[M]- 226.15743858 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.