CID 126481329

4-(2-methoxypropan-2-yl)cyclohexan-1-one

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

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

InChI

InChI=1S/C10H18O2/c1-10(2,12-3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

InChIKey

WNBVCERNJBWBQB-UHFFFAOYSA-N

Compound name

4-(2-methoxypropan-2-yl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 170.13068 Da
Monoisotopic Mass: 1.1
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]+	171.137956	138.0
[M+Na]+	193.119898	143.5
[M-H]-	169.123404	141.0
[M+NH4]+	188.164503	158.6
[M+K]+	209.093838	143.0
[M+H-H2O]+	153.127940	133.1
[M+HCOO]-	215.128881	157.0
[M+CH3COO]-	229.144531	180.1
[M+Na-2H]-	191.105346	142.9
[M]+	170.13013142	136.1
[M]-	170.13122858	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe