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 155.5
[M+Na]+ 251.16177 159.6
[M-H]- 227.16527 153.9
[M+NH4]+ 246.20637 177.9
[M+K]+ 267.13571 162.3
[M+H-H2O]+ 211.16981 151.1
[M+HCOO]- 273.17075 161.2
[M+CH3COO]- 287.18640 195.0
[M+Na-2H]- 249.14722 169.1
[M]+ 228.17200 161.1
[M]- 228.17310 161.1
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.