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]+ 135.044046 123.8
[M+Na]+ 157.025988 134.3
[M-H]- 133.029494 129.2
[M+NH4]+ 152.070593 150.6
[M+K]+ 172.999928 132.3
[M+H-H2O]+ 117.034030 120.0
[M+HCOO]- 179.034971 149.5
[M+CH3COO]- 193.050621 171.1
[M+Na-2H]- 155.011436 128.6
[M]+ 134.03622142 124.5
[M]- 134.03731858 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.