CID 81948

3,3-dimethyl-1,5-dioxonane-6,9-dione

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1(COC(=O)CCC(=O)OC1)C
InChI
InChI=1S/C9H14O4/c1-9(2)5-12-7(10)3-4-8(11)13-6-9/h3-6H2,1-2H3
InChIKey
OYTPRMNLNFBYDV-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1,5-dioxonane-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

186.0892 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 192.4
[M+Na]+ 209.078418 195.0
[M-H]- 185.081924 192.6
[M+NH4]+ 204.123023 192.9
[M+K]+ 225.052358 192.6
[M+H-H2O]+ 169.086460 184.3
[M+HCOO]- 231.087401 193.6
[M+CH3COO]- 245.103051 194.2
[M+Na-2H]- 207.063866 195.2
[M]+ 186.08865142 193.1
[M]- 186.08974858 193.1
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

patents stripe