CID 56842515

Alpha,beta,4-trimethylcyclohexanepropionaldehyde

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

CC1CCC(CC1)C(C)C(C)C=O

InChI

InChI=1S/C12H22O/c1-9-4-6-12(7-5-9)11(3)10(2)8-13/h8-12H,4-7H2,1-3H3

InChIKey

MJRWVWFGCVLPOV-UHFFFAOYSA-N

Compound name

2-methyl-3-(4-methylcyclohexyl)butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 182.16707 Da
Monoisotopic Mass: 4.0
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]+	183.174346	144.8
[M+Na]+	205.156288	148.5
[M-H]-	181.159794	147.3
[M+NH4]+	200.200893	164.6
[M+K]+	221.130228	147.5
[M+H-H2O]+	165.164330	139.2
[M+HCOO]-	227.165271	162.4
[M+CH3COO]-	241.180921	185.5
[M+Na-2H]-	203.141736	145.3
[M]+	182.16652142	141.3
[M]-	182.16761858	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe