CID 217218

38322-65-5

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

CCOC(=O)C1=CC(=O)C2=C(O1)C=CC(=C2)C

InChI

InChI=1S/C13H12O4/c1-3-16-13(15)12-7-10(14)9-6-8(2)4-5-11(9)17-12/h4-7H,3H2,1-2H3

InChIKey

OUPTVBRQLKDPCJ-UHFFFAOYSA-N

Compound name

ethyl 6-methyl-4-oxochromene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 232.07356 Da
Monoisotopic Mass: 2.7
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	146.3
[M+Na]+	255.062778	156.5
[M-H]-	231.066284	152.5
[M+NH4]+	250.107383	164.6
[M+K]+	271.036718	155.6
[M+H-H2O]+	215.070820	140.1
[M+HCOO]-	277.071761	168.9
[M+CH3COO]-	291.087411	191.2
[M+Na-2H]-	253.048226	153.4
[M]+	232.07301142	152.0
[M]-	232.07410858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe