CID 138565

41894-93-3

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

C1CCC2CC(=O)CC2C1

InChI

InChI=1S/C9H14O/c10-9-5-7-3-1-2-4-8(7)6-9/h7-8H,1-6H2

InChIKey

HAMUKWWZXAKCAU-UHFFFAOYSA-N

Compound name

1,3,3a,4,5,6,7,7a-octahydroinden-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 138.10446 Da
Monoisotopic Mass: 2.1
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]+	139.11174	129.5
[M+Na]+	161.09368	135.3
[M-H]-	137.09718	133.1
[M+NH4]+	156.13828	153.9
[M+K]+	177.06762	133.5
[M+H-H2O]+	121.10172	124.6
[M+HCOO]-	183.10266	149.3
[M+CH3COO]-	197.11831	172.5
[M+Na-2H]-	159.07913	133.6
[M]+	138.10391	124.2
[M]-	138.10501	124.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe