CID 3076047

1,4-dimethylbis-lactone

Structural Information

Molecular Formula
C10H12O4
SMILES
CC12CCC3(C(C1C(=O)O3)C(=O)O2)C
InChI
InChI=1S/C10H12O4/c1-9-3-4-10(2)6(8(12)13-9)5(9)7(11)14-10/h5-6H,3-4H2,1-2H3
InChIKey
VGVJHBAJIFZPJX-UHFFFAOYSA-N
Compound name
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 134.9
[M+Na]+ 219.06278 144.9
[M-H]- 195.06628 140.8
[M+NH4]+ 214.10738 161.7
[M+K]+ 235.03672 144.9
[M+H-H2O]+ 179.07082 132.9
[M+HCOO]- 241.07176 152.7
[M+CH3COO]- 255.08741 183.4
[M+Na-2H]- 217.04823 142.1
[M]+ 196.07301 137.7
[M]- 196.07411 137.7
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

No patent data available for this compound.