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

36
Patents

170.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 134.7
[M+Na]+ 193.083518 141.3
[M-H]- 169.087024 138.8
[M+NH4]+ 188.128123 154.0
[M+K]+ 209.057458 141.8
[M+H-H2O]+ 153.091560 129.6
[M+HCOO]- 215.092501 154.1
[M+CH3COO]- 229.108151 179.9
[M+Na-2H]- 191.068966 138.6
[M]+ 170.09375142 134.1
[M]- 170.09484858 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