CID 316928

Octahydropentalene-1,4-dione

Structural Information

Molecular Formula
C8H10O2
SMILES
C1CC(=O)C2C1C(=O)CC2
InChI
InChI=1S/C8H10O2/c9-7-3-1-5-6(7)2-4-8(5)10/h5-6H,1-4H2
InChIKey
CRNNTLZNPCCYDD-UHFFFAOYSA-N
Compound name
2,3,3a,5,6,6a-hexahydropentalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

138.06808 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 128.0
[M+Na]+ 161.05730 136.3
[M-H]- 137.06080 132.6
[M+NH4]+ 156.10190 154.3
[M+K]+ 177.03124 134.7
[M+H-H2O]+ 121.06534 124.1
[M+HCOO]- 183.06628 150.6
[M+CH3COO]- 197.08193 171.9
[M+Na-2H]- 159.04275 130.8
[M]+ 138.06753 125.7
[M]- 138.06863 125.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe