CID 11469073

32405-37-1

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1C[C@H]2CCC(=O)[C@H]2C1

InChI

InChI=1S/C8H12O/c9-8-5-4-6-2-1-3-7(6)8/h6-7H,1-5H2/t6-,7-/m0/s1

InChIKey

NZTVVUIIJPWANB-BQBZGAKWSA-N

Compound name

(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 124.08881 Da
Monoisotopic Mass: 1.5
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]+	125.09609	126.5
[M+Na]+	147.07803	135.7
[M+NH4]+	142.12263	136.6
[M+K]+	163.05197	133.1
[M-H]-	123.08153	128.0
[M+Na-2H]-	145.06348	129.7
[M]+	124.08826	128.0
[M]-	124.08936	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.