CID 198397

2,6,7-trioxabicyclo(2.2.2)octane, 4-methyl-1-(1-methylethyl)-

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C)C12OCC(CO1)(CO2)C
InChI
InChI=1S/C9H16O3/c1-7(2)9-10-4-8(3,5-11-9)6-12-9/h7H,4-6H2,1-3H3
InChIKey
URTKLIFWVCNGEI-UHFFFAOYSA-N
Compound name
4-methyl-1-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

172.10994 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 135.2
[M+Na]+ 195.099158 140.6
[M-H]- 171.102664 134.2
[M+NH4]+ 190.143763 159.7
[M+K]+ 211.073098 143.6
[M+H-H2O]+ 155.107200 130.6
[M+HCOO]- 217.108141 143.9
[M+CH3COO]- 231.123791 147.0
[M+Na-2H]- 193.084606 150.0
[M]+ 172.10939142 140.0
[M]- 172.11048858 140.0
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

patents stripe