CID 21118773

Schembl20471522

Structural Information

Molecular Formula

C₁₅H₂₆O

SMILES

CCC1=C(C(C(CC1=O)(C)C)(C)CC)CC

InChI

InChI=1S/C15H26O/c1-7-11-12(8-2)15(6,9-3)14(4,5)10-13(11)16/h7-10H2,1-6H3

InChIKey

PIPXWJPYXRZHAX-UHFFFAOYSA-N

Compound name

2,3,4-triethyl-4,5,5-trimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.19836 Da
Monoisotopic Mass: 4.3
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]+	223.205636	147.5
[M+Na]+	245.187578	156.3
[M-H]-	221.191084	151.7
[M+NH4]+	240.232183	171.2
[M+K]+	261.161518	154.1
[M+H-H2O]+	205.195620	144.1
[M+HCOO]-	267.196561	167.8
[M+CH3COO]-	281.212211	195.3
[M+Na-2H]-	243.173026	151.0
[M]+	222.19781142	149.9
[M]-	222.19890858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe