CID 53890810

3-(2-methylpropyl)oxane-2,6-dione

Structural Information

Molecular Formula
C9H14O3
SMILES
CC(C)CC1CCC(=O)OC1=O
InChI
InChI=1S/C9H14O3/c1-6(2)5-7-3-4-8(10)12-9(7)11/h6-7H,3-5H2,1-2H3
InChIKey
HQJGWCKORQQKED-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)oxane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

170.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.10158 134.7
[M+Na]+ 193.08352 141.3
[M-H]- 169.08702 138.8
[M+NH4]+ 188.12812 154.0
[M+K]+ 209.05746 141.8
[M+H-H2O]+ 153.09156 129.6
[M+HCOO]- 215.09250 154.1
[M+CH3COO]- 229.10815 179.9
[M+Na-2H]- 191.06897 138.6
[M]+ 170.09375 134.1
[M]- 170.09485 134.1
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