CID 103879

1-formyl-3-methyl-5-(3-methyl-3-hydroxybutyl)-3-cyclohexene

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CC1=CC(CC(C1)C=O)CCC(C)(C)O

InChI

InChI=1S/C13H22O2/c1-10-6-11(4-5-13(2,3)15)8-12(7-10)9-14/h6,9,11-12,15H,4-5,7-8H2,1-3H3

InChIKey

SEUIEHGGUUGHEY-UHFFFAOYSA-N

Compound name

5-(3-hydroxy-3-methylbutyl)-3-methylcyclohex-3-ene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 210.16199 Da
Monoisotopic Mass: 1.6
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]+	211.169266	150.0
[M+Na]+	233.151208	155.8
[M-H]-	209.154714	151.8
[M+NH4]+	228.195813	168.7
[M+K]+	249.125148	153.4
[M+H-H2O]+	193.159250	145.0
[M+HCOO]-	255.160191	167.9
[M+CH3COO]-	269.175841	187.3
[M+Na-2H]-	231.136656	153.1
[M]+	210.16144142	149.2
[M]-	210.16253858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe