CID 175754

1-cyclobutyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(C)C12COC(OC1)(OC2)C3CCC3
InChI
InChI=1S/C12H20O3/c1-9(2)11-6-13-12(14-7-11,15-8-11)10-4-3-5-10/h9-10H,3-8H2,1-2H3
InChIKey
HCTYKFGFWPXGJT-UHFFFAOYSA-N
Compound name
1-cyclobutyl-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

212.14125 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 149.1
[M+Na]+ 235.13047 151.7
[M-H]- 211.13397 151.0
[M+NH4]+ 230.17507 165.4
[M+K]+ 251.10441 157.1
[M+H-H2O]+ 195.13851 139.6
[M+HCOO]- 257.13945 155.6
[M+CH3COO]- 271.15510 159.1
[M+Na-2H]- 233.11592 161.0
[M]+ 212.14070 160.2
[M]- 212.14180 160.2
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.