CID 6452425

4-isopropyl-alpha-methylcyclohexanepropionaldehyde

Structural Information

Molecular Formula

C₁₃H₂₄O

SMILES

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

InChI

InChI=1S/C13H24O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h9-13H,4-8H2,1-3H3

InChIKey

ZVPQMVSVAYSBAQ-UHFFFAOYSA-N

Compound name

2-methyl-3-(4-propan-2-ylcyclohexyl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.18271 Da
Monoisotopic Mass: 4.4
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]+	197.189986	149.4
[M+Na]+	219.171928	152.8
[M-H]-	195.175434	151.7
[M+NH4]+	214.216533	168.7
[M+K]+	235.145868	151.5
[M+H-H2O]+	179.179970	143.7
[M+HCOO]-	241.180911	166.7
[M+CH3COO]-	255.196561	188.6
[M+Na-2H]-	217.157376	149.4
[M]+	196.18216142	146.3
[M]-	196.18325858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe