CID 85348811

Nakienone b

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

C=CC=C(CO)C1=CC(CCC1=O)O

InChI

InChI=1S/C11H14O3/c1-2-3-8(7-12)10-6-9(13)4-5-11(10)14/h2-3,6,9,12-13H,1,4-5,7H2

InChIKey

NULAGQBHFUHTPE-UHFFFAOYSA-N

Compound name

4-hydroxy-2-(1-hydroxypenta-2,4-dien-2-yl)cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 194.0943 Da
Monoisotopic Mass: 0.6
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]+	195.10158	142.5
[M+Na]+	217.08352	148.6
[M-H]-	193.08702	143.0
[M+NH4]+	212.12812	160.6
[M+K]+	233.05746	145.1
[M+H-H2O]+	177.09156	137.5
[M+HCOO]-	239.09250	160.7
[M+CH3COO]-	253.10815	178.9
[M+Na-2H]-	215.06897	144.1
[M]+	194.09375	138.8
[M]-	194.09485	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe