CID 14494063

127724-12-3

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

COC(=O)C1=CC2=C(O1)CCCC2=O

InChI

InChI=1S/C10H10O4/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h5H,2-4H2,1H3

InChIKey

CBPMPHNVWLGIEW-UHFFFAOYSA-N

Compound name

methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 194.0579 Da
Monoisotopic Mass: 1.3
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]+	195.065176	137.3
[M+Na]+	217.047118	145.7
[M-H]-	193.050624	142.7
[M+NH4]+	212.091723	158.4
[M+K]+	233.021058	145.6
[M+H-H2O]+	177.055160	132.5
[M+HCOO]-	239.056101	158.6
[M+CH3COO]-	253.071751	181.4
[M+Na-2H]-	215.032566	142.3
[M]+	194.05735142	139.3
[M]-	194.05844858	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe