CID 23103000

870515-09-6

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CCC1CCC(=O)C2C1CCCC2C

InChI

InChI=1S/C13H22O/c1-3-10-7-8-12(14)13-9(2)5-4-6-11(10)13/h9-11,13H,3-8H2,1-2H3

InChIKey

BALKDOWGTGLWED-UHFFFAOYSA-N

Compound name

4-ethyl-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 28
Patents: 194.16707 Da
Monoisotopic Mass: 3.9
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]+	195.174346	145.4
[M+Na]+	217.156288	150.4
[M-H]-	193.159794	148.8
[M+NH4]+	212.200893	166.2
[M+K]+	233.130228	147.7
[M+H-H2O]+	177.164330	139.8
[M+HCOO]-	239.165271	161.6
[M+CH3COO]-	253.180921	187.3
[M+Na-2H]-	215.141736	147.6
[M]+	194.16652142	140.1
[M]-	194.16761858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe