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]+ 185.11722 142.7
[M+Na]+ 207.09916 152.2
[M-H]- 183.10266 145.7
[M+NH4]+ 202.14376 165.1
[M+K]+ 223.07310 149.6
[M+H-H2O]+ 167.10720 143.3
[M+HCOO]- 229.10814 153.1
[M+CH3COO]- 243.12379 153.9
[M+Na-2H]- 205.08461 154.7
[M]+ 184.10939 144.4
[M]- 184.11049 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.