CID 67239220

153787-16-7

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

CCOC(=O)C1COC2=CC=CC=C2C1=O

InChI

InChI=1S/C12H12O4/c1-2-15-12(14)9-7-16-10-6-4-3-5-8(10)11(9)13/h3-6,9H,2,7H2,1H3

InChIKey

WBTNJXOCKWYEAJ-UHFFFAOYSA-N

Compound name

ethyl 4-oxo-2,3-dihydrochromene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 220.07356 Da
Monoisotopic Mass: 1.9
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]+	221.08084	144.2
[M+Na]+	243.06278	151.9
[M-H]-	219.06628	149.4
[M+NH4]+	238.10738	162.4
[M+K]+	259.03672	151.4
[M+H-H2O]+	203.07082	138.1
[M+HCOO]-	265.07176	164.2
[M+CH3COO]-	279.08741	187.6
[M+Na-2H]-	241.04823	150.6
[M]+	220.07301	146.2
[M]-	220.07411	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe