CID 534824

3-methoxycyclohexanone

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

COC1CCCC(=O)C1

InChI

InChI=1S/C7H12O2/c1-9-7-4-2-3-6(8)5-7/h7H,2-5H2,1H3

InChIKey

VYUKCVLHGXBZDF-UHFFFAOYSA-N

Compound name

3-methoxycyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 128.08372 Da
Monoisotopic Mass: 0.3
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]+	129.09100	125.6
[M+Na]+	151.07294	136.8
[M+NH4]+	146.11754	134.7
[M+K]+	167.04688	130.9
[M-H]-	127.07644	127.4
[M+Na-2H]-	149.05839	131.0
[M]+	128.08317	127.5
[M]-	128.08427	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe