CID 84800

Primin

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCCCCC1=CC(=O)C=C(C1=O)OC

InChI

InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

InChIKey

WLWIMKWZMGJRBS-UHFFFAOYSA-N

Compound name

2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 39
References: 637
Patents: 208.10994 Da
Monoisotopic Mass: 2.6
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]+	209.117216	143.8
[M+Na]+	231.099158	152.2
[M-H]-	207.102664	147.7
[M+NH4]+	226.143763	163.4
[M+K]+	247.073098	150.3
[M+H-H2O]+	191.107200	138.1
[M+HCOO]-	253.108141	167.0
[M+CH3COO]-	267.123791	188.6
[M+Na-2H]-	229.084606	147.6
[M]+	208.10939142	147.6
[M]-	208.11048858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe