CID 80074

5972-79-2

Structural Information

Molecular Formula

C₁₈H₂₈O₄

SMILES

CCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O

InChI

InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)15(19)13-16(20)18(14)22/h13,19,22H,2-12H2,1H3

InChIKey

UFFHNXJFDUUVLB-UHFFFAOYSA-N

Compound name

3-dodecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 308.19876 Da
Monoisotopic Mass: 6.0
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]+	309.206036	175.0
[M+Na]+	331.187978	180.7
[M-H]-	307.191484	175.1
[M+NH4]+	326.232583	189.2
[M+K]+	347.161918	176.1
[M+H-H2O]+	291.196020	168.6
[M+HCOO]-	353.196961	193.3
[M+CH3COO]-	367.212611	205.0
[M+Na-2H]-	329.173426	173.9
[M]+	308.19821142	179.0
[M]-	308.19930858	179.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.