CID 440456

1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one

Structural Information

Molecular Formula
C10H16O3
SMILES
CC1(C2CCC(O1)(OC(=O)C2)C)C
InChI
InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3
InChIKey
KAUZXNDCPVMFCH-UHFFFAOYSA-N
Compound name
1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

184.10994 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 142.7
[M+Na]+ 207.099158 152.2
[M-H]- 183.102664 145.7
[M+NH4]+ 202.143763 165.1
[M+K]+ 223.073098 149.6
[M+H-H2O]+ 167.107200 143.3
[M+HCOO]- 229.108141 153.1
[M+CH3COO]- 243.123791 153.9
[M+Na-2H]- 205.084606 154.7
[M]+ 184.10939142 144.4
[M]- 184.11048858 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.