CID 175751

1-neopentyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C13H24O3
SMILES
CC(C)C12COC(OC1)(OC2)CC(C)(C)C
InChI
InChI=1S/C13H24O3/c1-10(2)12-7-14-13(15-8-12,16-9-12)6-11(3,4)5/h10H,6-9H2,1-5H3
InChIKey
MWRXNZLUMPSEHR-UHFFFAOYSA-N
Compound name
1-(2,2-dimethylpropyl)-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

228.17255 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 154.8
[M+Na]+ 251.16177 163.7
[M+NH4]+ 246.20637 167.0
[M+K]+ 267.13571 155.5
[M-H]- 227.16527 155.7
[M+Na-2H]- 249.14722 153.3
[M]+ 228.17200 156.8
[M]- 228.17310 156.8
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.