CID 543706

4-hydroxycyclohexanone

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

C1CC(=O)CCC1O

InChI

InChI=1S/C6H10O2/c7-5-1-2-6(8)4-3-5/h5,7H,1-4H2

InChIKey

BXBJZYXQHHPVGO-UHFFFAOYSA-N

Compound name

4-hydroxycyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1387
Patents: 114.06808 Da
Monoisotopic Mass: -0.2
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]+	115.075356	121.0
[M+Na]+	137.057298	127.3
[M-H]-	113.060804	123.0
[M+NH4]+	132.101903	142.9
[M+K]+	153.031238	126.4
[M+H-H2O]+	97.065340	116.4
[M+HCOO]-	159.066281	141.3
[M+CH3COO]-	173.081931	164.9
[M+Na-2H]-	135.042746	126.7
[M]+	114.06753142	116.2
[M]-	114.06862858	116.2

Literature stripe

literature stripe

Patent stripe

patents stripe