CID 18413728

4-isopropoxycyclohexanone

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC(C)OC1CCC(=O)CC1

InChI

InChI=1S/C9H16O2/c1-7(2)11-9-5-3-8(10)4-6-9/h7,9H,3-6H2,1-2H3

InChIKey

QVHMVEHDBXFYCA-UHFFFAOYSA-N

Compound name

4-propan-2-yloxycyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 156.11504 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]+	157.122316	134.1
[M+Na]+	179.104258	139.3
[M-H]-	155.107764	137.1
[M+NH4]+	174.148863	155.0
[M+K]+	195.078198	139.1
[M+H-H2O]+	139.112300	128.8
[M+HCOO]-	201.113241	154.0
[M+CH3COO]-	215.128891	177.6
[M+Na-2H]-	177.089706	137.5
[M]+	156.11449142	131.6
[M]-	156.11558858	131.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe