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

(3aR,6aS)-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe