CID 169880

154037-63-5

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

CC(=O)C1=C(CC(CC1=O)O)O

InChI

InChI=1S/C8H10O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h5,10-11H,2-3H2,1H3

InChIKey

CHKRKQARNANJOD-UHFFFAOYSA-N

Compound name

2-acetyl-3,5-dihydroxycyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 170.0579 Da
Monoisotopic Mass: -0.3
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]+	171.06518	131.8
[M+Na]+	193.04712	139.7
[M-H]-	169.05062	133.2
[M+NH4]+	188.09172	151.2
[M+K]+	209.02106	138.1
[M+H-H2O]+	153.05516	127.3
[M+HCOO]-	215.05610	151.0
[M+CH3COO]-	229.07175	174.8
[M+Na-2H]-	191.03257	134.5
[M]+	170.05735	129.7
[M]-	170.05845	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe