CID 22976

6469-00-7

Structural Information

Molecular Formula

C₁₄H₁₂O₆

SMILES

CCOC(=O)C1=CC2=C(C=CC(=C2)C(=O)OC)OC1=O

InChI

InChI=1S/C14H12O6/c1-3-19-13(16)10-7-9-6-8(12(15)18-2)4-5-11(9)20-14(10)17/h4-7H,3H2,1-2H3

InChIKey

MKPQNROCYRZWNM-UHFFFAOYSA-N

Compound name

3-O-ethyl 6-O-methyl 2-oxochromene-3,6-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 276.0634 Da
Monoisotopic Mass: 2.2
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]+	277.070676	155.4
[M+Na]+	299.052618	164.8
[M-H]-	275.056124	161.4
[M+NH4]+	294.097223	171.5
[M+K]+	315.026558	164.9
[M+H-H2O]+	259.060660	148.7
[M+HCOO]-	321.061601	177.1
[M+CH3COO]-	335.077251	198.2
[M+Na-2H]-	297.038066	161.0
[M]+	276.06285142	162.9
[M]-	276.06394858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe