CID 6299804

65152-30-9

Structural Information

Molecular Formula

C₁₂H₁₂O₅

SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)C(=O)O)OC

InChI

InChI=1S/C12H12O5/c1-16-10-6-4-8(7-11(10)17-2)3-5-9(13)12(14)15/h3-7H,1-2H3,(H,14,15)/b5-3+

InChIKey

SHUJCNYJGLPHKM-HWKANZROSA-N

Compound name

(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 236.06847 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]+	237.07575	148.4
[M+Na]+	259.05769	156.1
[M-H]-	235.06119	151.0
[M+NH4]+	254.10229	165.5
[M+K]+	275.03163	154.5
[M+H-H2O]+	219.06573	142.4
[M+HCOO]-	281.06667	170.2
[M+CH3COO]-	295.08232	188.9
[M+Na-2H]-	257.04314	150.9
[M]+	236.06792	152.1
[M]-	236.06902	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe