CID 21678648

3-(1,1-dimethyl-2-propenyl)-7,8-dimethoxy-2h-1-benzopyran-2-one

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

CC(C)(C=C)C1=CC2=C(C(=C(C=C2)OC)OC)OC1=O

InChI

InChI=1S/C16H18O4/c1-6-16(2,3)11-9-10-7-8-12(18-4)14(19-5)13(10)20-15(11)17/h6-9H,1H2,2-5H3

InChIKey

YSFZHXKUZLVBRX-UHFFFAOYSA-N

Compound name

7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.1205 Da
Monoisotopic Mass: 3.8
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]+	275.127776	160.0
[M+Na]+	297.109718	170.3
[M-H]-	273.113224	166.1
[M+NH4]+	292.154323	176.9
[M+K]+	313.083658	168.8
[M+H-H2O]+	257.117760	153.9
[M+HCOO]-	319.118701	180.8
[M+CH3COO]-	333.134351	201.7
[M+Na-2H]-	295.095166	166.9
[M]+	274.11995142	167.3
[M]-	274.12104858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.