CID 2755443

57918-73-7

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

CC(=O)OC1=CC(=O)CCC1

InChI

InChI=1S/C8H10O3/c1-6(9)11-8-4-2-3-7(10)5-8/h5H,2-4H2,1H3

InChIKey

WCOGDENGOYPPMR-UHFFFAOYSA-N

Compound name

(3-oxocyclohexen-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 31
Patents: 154.06299 Da
Monoisotopic Mass: 0.4
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]+	155.07027	130.8
[M+Na]+	177.05221	141.9
[M+NH4]+	172.09681	138.8
[M+K]+	193.02615	136.8
[M-H]-	153.05571	131.8
[M+Na-2H]-	175.03766	135.9
[M]+	154.06244	132.4
[M]-	154.06354	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe