CID 30553

21259-42-7

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: 60
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]+	205.049526	137.1
[M+Na]+	227.031468	147.3
[M-H]-	203.034974	143.2
[M+NH4]+	222.076073	156.2
[M+K]+	243.005408	146.7
[M+H-H2O]+	187.039510	131.1
[M+HCOO]-	249.040451	160.3
[M+CH3COO]-	263.056101	184.0
[M+Na-2H]-	225.016916	146.0
[M]+	204.04170142	141.7
[M]-	204.04279858	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe