CID 21669370

71909-64-3

Structural Information

Molecular Formula
C8H12O2
SMILES
C1[C@@H]2CC(=O)C[C@@H]2CC1O
InChI
InChI=1S/C8H12O2/c9-7-1-5-2-8(10)4-6(5)3-7/h5-7,9H,1-4H2/t5-,6+,7?
InChIKey
PQWWWWBPUGFVIZ-MEKDEQNOSA-N
Compound name
(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

140.08372 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 129.9
[M+Na]+ 163.07294 137.5
[M-H]- 139.07644 133.0
[M+NH4]+ 158.11754 155.5
[M+K]+ 179.04688 135.5
[M+H-H2O]+ 123.08098 126.1
[M+HCOO]- 185.08192 150.8
[M+CH3COO]- 199.09757 170.1
[M+Na-2H]- 161.05839 132.2
[M]+ 140.08317 126.4
[M]- 140.08427 126.4
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.