CID 21290463

70964-95-3

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

CC1CCC(CC1)C(C)CC=O

InChI

InChI=1S/C11H20O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h8-11H,3-7H2,1-2H3

InChIKey

YZFPDESEFZSBIN-UHFFFAOYSA-N

Compound name

3-(4-methylcyclohexyl)butanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 168.15141 Da
Monoisotopic Mass: 3.4
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]+	169.158686	140.2
[M+Na]+	191.140628	144.6
[M-H]-	167.144134	142.8
[M+NH4]+	186.185233	160.7
[M+K]+	207.114568	143.4
[M+H-H2O]+	151.148670	134.7
[M+HCOO]-	213.149611	159.2
[M+CH3COO]-	227.165261	181.6
[M+Na-2H]-	189.126076	142.5
[M]+	168.15086142	137.0
[M]-	168.15195858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe