CID 556677

4-hydroxycyclohexyl acetate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CC(=O)OC1CCC(CC1)O

InChI

InChI=1S/C8H14O3/c1-6(9)11-8-4-2-7(10)3-5-8/h7-8,10H,2-5H2,1H3

InChIKey

RUYPDZUOLYBUBS-UHFFFAOYSA-N

Compound name

(4-hydroxycyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 158.0943 Da
Monoisotopic Mass: 0.8
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]+	159.10158	133.5
[M+Na]+	181.08352	138.8
[M-H]-	157.08702	135.2
[M+NH4]+	176.12812	153.6
[M+K]+	197.05746	138.3
[M+H-H2O]+	141.09156	128.4
[M+HCOO]-	203.09250	152.4
[M+CH3COO]-	217.10815	173.3
[M+Na-2H]-	179.06897	136.9
[M]+	158.09375	130.2
[M]-	158.09485	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe