CID 18405699

269072-13-1

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

COCC1(CCCCC1)C=O

InChI

InChI=1S/C9H16O2/c1-11-8-9(7-10)5-3-2-4-6-9/h7H,2-6,8H2,1H3

InChIKey

LENYLESHOWGJLW-UHFFFAOYSA-N

Compound name

1-(methoxymethyl)cyclohexane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 156.11504 Da
Monoisotopic Mass: 1.5
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]+	157.122316	134.4
[M+Na]+	179.104258	139.8
[M-H]-	155.107764	137.3
[M+NH4]+	174.148863	157.1
[M+K]+	195.078198	139.3
[M+H-H2O]+	139.112300	129.5
[M+HCOO]-	201.113241	155.3
[M+CH3COO]-	215.128891	175.2
[M+Na-2H]-	177.089706	140.7
[M]+	156.11449142	132.5
[M]-	156.11558858	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe