CID 36718

1-heptanone, 4-hydroxy-1-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-, monosodium salt

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

CCCC(CCC(=C1C(=O)CCC1=O)O)O

InChI

InChI=1S/C12H18O4/c1-2-3-8(13)4-5-9(14)12-10(15)6-7-11(12)16/h8,13-14H,2-7H2,1H3

InChIKey

PRQPQMNXLPHQHK-UHFFFAOYSA-N

Compound name

2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 226.12051 Da
Monoisotopic Mass: 1.4
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]+	227.127786	153.1
[M+Na]+	249.109728	158.2
[M-H]-	225.113234	153.3
[M+NH4]+	244.154333	171.6
[M+K]+	265.083668	155.6
[M+H-H2O]+	209.117770	148.2
[M+HCOO]-	271.118711	170.8
[M+CH3COO]-	285.134361	185.0
[M+Na-2H]-	247.095176	150.9
[M]+	226.11996142	151.1
[M]-	226.12105858	151.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.