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]+ 197.080836 134.9
[M+Na]+ 219.062778 144.9
[M-H]- 195.066284 140.8
[M+NH4]+ 214.107383 161.7
[M+K]+ 235.036718 144.9
[M+H-H2O]+ 179.070820 132.9
[M+HCOO]- 241.071761 152.7
[M+CH3COO]- 255.087411 183.4
[M+Na-2H]- 217.048226 142.1
[M]+ 196.07301142 137.7
[M]- 196.07410858 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.