CID 2888780

156006-08-5

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

CC(C(=O)C)OC1=CC2=C(C=C1)C=CC(=O)O2

InChI

InChI=1S/C13H12O4/c1-8(14)9(2)16-11-5-3-10-4-6-13(15)17-12(10)7-11/h3-7,9H,1-2H3

InChIKey

UHCVPUSBZDLSQF-UHFFFAOYSA-N

Compound name

7-(3-oxobutan-2-yloxy)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 232.07356 Da
Monoisotopic Mass: 2.1
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]+	233.080836	146.7
[M+Na]+	255.062778	155.6
[M-H]-	231.066284	152.4
[M+NH4]+	250.107383	164.4
[M+K]+	271.036718	155.0
[M+H-H2O]+	215.070820	140.3
[M+HCOO]-	277.071761	168.2
[M+CH3COO]-	291.087411	191.6
[M+Na-2H]-	253.048226	153.2
[M]+	232.07301142	151.4
[M]-	232.07410858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe