CID 14376446

Anisocoumarin e

Structural Information

Molecular Formula

C₁₉H₂₂O₄

SMILES

CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC=C(C)C

InChI

InChI=1S/C19H22O4/c1-12(2)9-10-22-17-7-5-14-6-8-18(21)23-19(14)15(17)11-16(20)13(3)4/h5-9,13H,10-11H2,1-4H3

InChIKey

XWQPFCRDLSVCLK-UHFFFAOYSA-N

Compound name

7-(3-methylbut-2-enoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.1518 Da
Monoisotopic Mass: 4.0
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]+	315.159076	173.4
[M+Na]+	337.141018	180.6
[M-H]-	313.144524	178.5
[M+NH4]+	332.185623	188.0
[M+K]+	353.114958	178.7
[M+H-H2O]+	297.149060	166.3
[M+HCOO]-	359.150001	192.0
[M+CH3COO]-	373.165651	210.3
[M+Na-2H]-	335.126466	174.8
[M]+	314.15125142	179.2
[M]-	314.15234858	179.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.