CID 162359

39067-36-2

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCCC1CC(=CC(C1C=O)C)C

InChI

InChI=1S/C12H20O/c1-4-5-11-7-9(2)6-10(3)12(11)8-13/h6,8,10-12H,4-5,7H2,1-3H3

InChIKey

BLTXEBUOKHGUGI-UHFFFAOYSA-N

Compound name

2,4-dimethyl-6-propylcyclohex-3-ene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 180.15141 Da
Monoisotopic Mass: 3.0
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]+	181.158686	140.7
[M+Na]+	203.140628	148.0
[M-H]-	179.144134	144.3
[M+NH4]+	198.185233	161.6
[M+K]+	219.114568	145.9
[M+H-H2O]+	163.148670	135.6
[M+HCOO]-	225.149611	161.9
[M+CH3COO]-	239.165261	185.7
[M+Na-2H]-	201.126076	143.5
[M]+	180.15086142	140.9
[M]-	180.15195858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe