CID 9942770

Apional

Structural Information

Molecular Formula

C₁₂H₁₂O₅

SMILES

COC1=C2C(=C(C(=C1)/C=C/C=O)OC)OCO2

InChI

InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+

InChIKey

WTHYSOXPCHPBOG-ONEGZZNKSA-N

Compound name

(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 236.06847 Da
Monoisotopic Mass: 1.6
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]+	237.07575	147.6
[M+Na]+	259.05769	157.4
[M-H]-	235.06119	154.0
[M+NH4]+	254.10229	166.2
[M+K]+	275.03163	157.7
[M+H-H2O]+	219.06573	142.6
[M+HCOO]-	281.06667	170.0
[M+CH3COO]-	295.08232	189.9
[M+Na-2H]-	257.04314	154.0
[M]+	236.06792	154.9
[M]-	236.06902	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe