CID 74399174

6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

CC1CCCCCC(C(=O)C=CC(=O)O1)O

InChI

InChI=1S/C12H18O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-10,13H,2-6H2,1H3

InChIKey

OFRQIORIBGXHBF-UHFFFAOYSA-N

Compound name

6-hydroxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.12051 Da
Monoisotopic Mass: 1.7
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]+	227.127786	147.2
[M+Na]+	249.109728	153.2
[M-H]-	225.113234	148.0
[M+NH4]+	244.154333	160.9
[M+K]+	265.083668	153.2
[M+H-H2O]+	209.117770	145.2
[M+HCOO]-	271.118711	164.1
[M+CH3COO]-	285.134361	180.7
[M+Na-2H]-	247.095176	149.2
[M]+	226.11996142	141.4
[M]-	226.12105858	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe