CID 35785

Nerone

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CCC(=O)C1CC(CC=C1C)C(C)C

InChI

InChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3

InChIKey

DZSVIVLGBJKQAP-UHFFFAOYSA-N

Compound name

1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 17907
Patents: 194.16707 Da
Monoisotopic Mass: 3.1
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]+	195.174346	146.2
[M+Na]+	217.156288	151.6
[M-H]-	193.159794	149.3
[M+NH4]+	212.200893	166.1
[M+K]+	233.130228	150.1
[M+H-H2O]+	177.164330	140.8
[M+HCOO]-	239.165271	165.0
[M+CH3COO]-	253.180921	189.3
[M+Na-2H]-	215.141736	146.6
[M]+	194.16652142	145.0
[M]-	194.16761858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe