CID 198392

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

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C)C12COC(OC1)(OC2)C
InChI
InChI=1S/C9H16O3/c1-7(2)9-4-10-8(3,11-5-9)12-6-9/h7H,4-6H2,1-3H3
InChIKey
CYYFIYVXDDIAET-UHFFFAOYSA-N
Compound name
1-methyl-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

172.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 135.2
[M+Na]+ 195.09916 140.6
[M-H]- 171.10266 134.2
[M+NH4]+ 190.14376 159.7
[M+K]+ 211.07310 143.6
[M+H-H2O]+ 155.10720 130.6
[M+HCOO]- 217.10814 143.9
[M+CH3COO]- 231.12379 147.0
[M+Na-2H]- 193.08461 150.0
[M]+ 172.10939 140.0
[M]- 172.11049 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

No patent data available for this compound.