CID 16296898

52751-48-1

Structural Information

Molecular Formula

C₁₄H₁₂O₅

SMILES

CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C(=O)C

InChI

InChI=1S/C14H12O5/c1-7(15)13-8(2)18-12-6-10(19-9(3)16)4-5-11(12)14(13)17/h4-6H,1-3H3

InChIKey

PHLULDGPJDZDGA-UHFFFAOYSA-N

Compound name

(3-acetyl-2-methyl-4-oxochromen-7-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 260.06848 Da
Monoisotopic Mass: 1.5
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]+	261.07576	151.6
[M+Na]+	283.05770	162.1
[M-H]-	259.06120	158.0
[M+NH4]+	278.10230	168.7
[M+K]+	299.03164	161.5
[M+H-H2O]+	243.06574	145.4
[M+HCOO]-	305.06668	173.1
[M+CH3COO]-	319.08233	197.9
[M+Na-2H]-	281.04315	156.5
[M]+	260.06793	158.2
[M]-	260.06903	158.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.