CID 217222

38322-74-6

Structural Information

Molecular Formula

C₁₃H₁₂O₅

SMILES

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

InChI

InChI=1S/C13H12O5/c1-3-17-13(15)12-7-10(14)9-5-4-8(16-2)6-11(9)18-12/h4-7H,3H2,1-2H3

InChIKey

QBQCROLDTZVZHW-UHFFFAOYSA-N

Compound name

ethyl 7-methoxy-4-oxochromene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 248.06847 Da
Monoisotopic Mass: 2.3
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]+	249.075746	149.3
[M+Na]+	271.057688	159.3
[M-H]-	247.061194	155.4
[M+NH4]+	266.102293	166.7
[M+K]+	287.031628	158.9
[M+H-H2O]+	231.065730	142.8
[M+HCOO]-	293.066671	172.0
[M+CH3COO]-	307.082321	193.4
[M+Na-2H]-	269.043136	156.4
[M]+	248.06792142	156.4
[M]-	248.06901858	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe