CID 65108

2892-62-8

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

CCCCOC1=C(C(=O)C1=O)OCCCC

InChI

InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3

InChIKey

XBRWELTXMQSEIN-UHFFFAOYSA-N

Compound name

3,4-dibutoxycyclobut-3-ene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 146
References: 989
Patents: 226.12051 Da
Monoisotopic Mass: 2.4
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]+	227.12779	149.8
[M+Na]+	249.10973	156.8
[M+NH4]+	244.15433	152.1
[M+K]+	265.08367	153.0
[M-H]-	225.11323	147.0
[M+Na-2H]-	247.09518	151.1
[M]+	226.11996	148.6
[M]-	226.12106	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe