CID 2775945

3a,6a-dihydropentalene-1,4-dione

Structural Information

Molecular Formula
C8H6O2
SMILES
C1=CC(=O)C2C1C(=O)C=C2
InChI
InChI=1S/C8H6O2/c9-7-3-1-5-6(7)2-4-8(5)10/h1-6H
InChIKey
OHMSVTZRGLRQNM-UHFFFAOYSA-N
Compound name
3a,6a-dihydropentalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

134.03677 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.04405 123.8
[M+Na]+ 157.02599 134.3
[M-H]- 133.02949 129.2
[M+NH4]+ 152.07059 150.6
[M+K]+ 172.99993 132.3
[M+H-H2O]+ 117.03403 120.0
[M+HCOO]- 179.03497 149.5
[M+CH3COO]- 193.05062 171.1
[M+Na-2H]- 155.01144 128.6
[M]+ 134.03622 124.5
[M]- 134.03732 124.5
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.