CID 76986

3447-79-8

Structural Information

Molecular Formula

C₁₅H₁₂O₄

SMILES

CC1=C(OC2=C1C=C(C=C2)C3=CC(=O)OC3)C(=O)C

InChI

InChI=1S/C15H12O4/c1-8-12-5-10(11-6-14(17)18-7-11)3-4-13(12)19-15(8)9(2)16/h3-6H,7H2,1-2H3

InChIKey

NVRKEBYMSCNBSF-UHFFFAOYSA-N

Compound name

3-(2-acetyl-3-methyl-1-benzofuran-5-yl)-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.07355 Da
Monoisotopic Mass: 2.2
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]+	257.080826	153.8
[M+Na]+	279.062768	165.2
[M-H]-	255.066274	164.5
[M+NH4]+	274.107373	173.3
[M+K]+	295.036708	164.3
[M+H-H2O]+	239.070810	149.6
[M+HCOO]-	301.071751	177.6
[M+CH3COO]-	315.087401	195.3
[M+Na-2H]-	277.048216	157.0
[M]+	256.07300142	160.3
[M]-	256.07409858	160.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.