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

636
Patents

168.04225 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.049526 128.4
[M+Na]+ 191.031468 137.2
[M-H]- 167.034974 134.1
[M+NH4]+ 186.076073 152.3
[M+K]+ 207.005408 137.8
[M+H-H2O]+ 151.039510 125.6
[M+HCOO]- 213.040451 147.0
[M+CH3COO]- 227.056101 178.2
[M+Na-2H]- 189.016916 134.0
[M]+ 168.04170142 129.8
[M]- 168.04279858 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