CID 21156060

5h-inden-5-one, 7-butyloctahydro-

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CCCCC1CC(=O)CC2C1CCC2

InChI

InChI=1S/C13H22O/c1-2-3-5-10-8-12(14)9-11-6-4-7-13(10)11/h10-11,13H,2-9H2,1H3

InChIKey

NMJPUKVHEHWPMV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 194.16707 Da
Monoisotopic Mass: 4.0
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]+	195.17435	147.6
[M+Na]+	217.15629	152.7
[M-H]-	193.15979	150.9
[M+NH4]+	212.20089	170.0
[M+K]+	233.13023	149.8
[M+H-H2O]+	177.16433	142.3
[M+HCOO]-	239.16527	166.0
[M+CH3COO]-	253.18092	185.7
[M+Na-2H]-	215.14174	148.9
[M]+	194.16652	144.1
[M]-	194.16762	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe