CID 59053257

Acremonide

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

CC1=C2C(=C)OC(=O)C2=C(C=C1OC)OC

InChI

InChI=1S/C12H12O4/c1-6-8(14-3)5-9(15-4)11-10(6)7(2)16-12(11)13/h5H,2H2,1,3-4H3

InChIKey

NXGVLVFLPDSCCW-UHFFFAOYSA-N

Compound name

5,7-dimethoxy-4-methyl-3-methylidene-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 220.07356 Da
Monoisotopic Mass: 2.3
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]+	221.08084	142.8
[M+Na]+	243.06278	154.4
[M-H]-	219.06628	149.3
[M+NH4]+	238.10738	164.0
[M+K]+	259.03672	153.2
[M+H-H2O]+	203.07082	138.4
[M+HCOO]-	265.07176	165.9
[M+CH3COO]-	279.08741	190.6
[M+Na-2H]-	241.04823	147.2
[M]+	220.07301	149.0
[M]-	220.07411	149.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.