CID 23376

Cyclohexyl acetoacetate

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CC(=O)CC(=O)OC1CCCCC1

InChI

InChI=1S/C10H16O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h9H,2-7H2,1H3

InChIKey

GJOSRMAVDXJBCZ-UHFFFAOYSA-N

Compound name

cyclohexyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 123
Patents: 184.10994 Da
Monoisotopic Mass: 1.8
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]+	185.11722	141.4
[M+Na]+	207.09916	145.3
[M-H]-	183.10266	143.9
[M+NH4]+	202.14376	160.7
[M+K]+	223.07310	145.1
[M+H-H2O]+	167.10720	135.6
[M+HCOO]-	229.10814	160.3
[M+CH3COO]-	243.12379	180.8
[M+Na-2H]-	205.08461	143.6
[M]+	184.10939	138.9
[M]-	184.11049	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe