CID 3076046

Bis-lactone

Structural Information

Molecular Formula
C8H8O4
SMILES
C1CC2C3C(C1OC3=O)C(=O)O2
InChI
InChI=1S/C8H8O4/c9-7-5-3-1-2-4(12-7)6(5)8(10)11-3/h3-6H,1-2H2
InChIKey
PEHLCCGXTLWMRW-UHFFFAOYSA-N
Compound name
5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

530
Patents

168.04225 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 128.4
[M+Na]+ 191.03147 137.2
[M-H]- 167.03497 134.1
[M+NH4]+ 186.07607 152.3
[M+K]+ 207.00541 137.8
[M+H-H2O]+ 151.03951 125.6
[M+HCOO]- 213.04045 147.0
[M+CH3COO]- 227.05610 178.2
[M+Na-2H]- 189.01692 134.0
[M]+ 168.04170 129.8
[M]- 168.04280 129.8
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