CID 12654975

Hexahydropentalen-2(1h)-one

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C1CC2CC(=O)CC2C1

InChI

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

InChIKey

ZOUYMLXOFDNVRK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 290
Patents: 124.08881 Da
Monoisotopic Mass: 1.6
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	127.0
[M+Na]+	147.07803	134.2
[M-H]-	123.08153	131.2
[M+NH4]+	142.12263	153.7
[M+K]+	163.05197	132.7
[M+H-H2O]+	107.08607	122.8
[M+HCOO]-	169.08701	149.2
[M+CH3COO]-	183.10266	169.7
[M+Na-2H]-	145.06348	130.2
[M]+	124.08826	123.6
[M]-	124.08936	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe