CID 13999085

4-pentylcyclohexaneacetaldehyde

Structural Information

Molecular Formula

C₁₃H₂₄O

SMILES

CCCCCC1CCC(CC1)CC=O

InChI

InChI=1S/C13H24O/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-14/h11-13H,2-10H2,1H3

InChIKey

PCAYLZGYISOBSR-UHFFFAOYSA-N

Compound name

2-(4-pentylcyclohexyl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 196.18271 Da
Monoisotopic Mass: 4.8
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]+	197.18999	149.2
[M+Na]+	219.17193	153.0
[M-H]-	195.17543	151.3
[M+NH4]+	214.21653	168.6
[M+K]+	235.14587	150.8
[M+H-H2O]+	179.17997	143.2
[M+HCOO]-	241.18091	168.5
[M+CH3COO]-	255.19656	186.9
[M+Na-2H]-	217.15738	151.6
[M]+	196.18216	147.4
[M]-	196.18326	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe