CID 30553

Methyl coumarin-3-carboxylate

Structural Information

Molecular Formula

C₁₁H₈O₄

SMILES

COC(=O)C1=CC2=CC=CC=C2OC1=O

InChI

InChI=1S/C11H8O4/c1-14-10(12)8-6-7-4-2-3-5-9(7)15-11(8)13/h2-6H,1H3

InChIKey

JZAJARGAUOHFCU-UHFFFAOYSA-N

Compound name

methyl 2-oxochromene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 52
Patents: 204.04225 Da
Monoisotopic Mass: 2.0
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]+	205.04953	138.2
[M+Na]+	227.03147	152.9
[M+NH4]+	222.07607	146.5
[M+K]+	243.00541	147.2
[M-H]-	203.03497	141.6
[M+Na-2H]-	225.01692	144.9
[M]+	204.04170	141.3
[M]-	204.04280	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe