CID 361

Dihydrophloroglucinol

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C1C(CC(=O)C=C1O)O

InChI

InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2

InChIKey

JUOPGIRJUCFNBD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 12
Patents: 128.04735 Da
Monoisotopic Mass: -0.7
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]+	129.054626	122.0
[M+Na]+	151.036568	129.9
[M-H]-	127.040074	123.4
[M+NH4]+	146.081173	143.1
[M+K]+	167.010508	128.4
[M+H-H2O]+	111.044610	117.7
[M+HCOO]-	173.045551	142.6
[M+CH3COO]-	187.061201	165.2
[M+Na-2H]-	149.022016	127.6
[M]+	128.04680142	118.7
[M]-	128.04789858	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe