CID 16441

Perillaldehyde

Structural Information

Molecular Formula

C₁₀H₁₄O

SMILES

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

InChI

InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3

InChIKey

RUMOYJJNUMEFDD-UHFFFAOYSA-N

Compound name

4-prop-1-en-2-ylcyclohexene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 115
References: 6821
Patents: 150.10446 Da
Monoisotopic Mass: 2.6
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]+	151.11174	131.9
[M+Na]+	173.09368	138.1
[M-H]-	149.09718	135.1
[M+NH4]+	168.13828	153.1
[M+K]+	189.06762	136.3
[M+H-H2O]+	133.10172	126.7
[M+HCOO]-	195.10266	152.9
[M+CH3COO]-	209.11831	177.3
[M+Na-2H]-	171.07913	135.8
[M]+	150.10391	129.1
[M]-	150.10501	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe