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]+ 229.179826 155.5
[M+Na]+ 251.161768 159.6
[M-H]- 227.165274 153.9
[M+NH4]+ 246.206373 177.9
[M+K]+ 267.135708 162.3
[M+H-H2O]+ 211.169810 151.1
[M+HCOO]- 273.170751 161.2
[M+CH3COO]- 287.186401 195.0
[M+Na-2H]- 249.147216 169.1
[M]+ 228.17200142 161.1
[M]- 228.17309858 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.