CID 89488

Phellandral

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CC(C)C1CCC(=CC1)C=O

InChI

InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3

InChIKey

AEVLWICMAHGAMS-UHFFFAOYSA-N

Compound name

4-propan-2-ylcyclohexene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 299
Patents: 152.12012 Da
Monoisotopic Mass: 2.7
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]+	153.127396	133.5
[M+Na]+	175.109338	139.4
[M-H]-	151.112844	136.7
[M+NH4]+	170.153943	154.7
[M+K]+	191.083278	138.2
[M+H-H2O]+	135.117380	128.2
[M+HCOO]-	197.118321	154.3
[M+CH3COO]-	211.133971	178.2
[M+Na-2H]-	173.094786	137.3
[M]+	152.11957142	131.4
[M]-	152.12066858	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe