CID 10081616

50603-71-9

Structural Information

Molecular Formula

C₁₁H₈O₄

SMILES

COC(=O)C1=C2C=CC=CC=C2OC1=O

InChI

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

InChIKey

NWECYFMGBPWBAL-UHFFFAOYSA-N

Compound name

methyl 2-oxocyclohepta[b]furan-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 204.04225 Da
Monoisotopic Mass: 1.7
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	138.6
[M+Na]+	227.03147	149.7
[M+NH4]+	222.07607	145.6
[M+K]+	243.00541	148.0
[M-H]-	203.03497	140.6
[M+Na-2H]-	225.01692	143.8
[M]+	204.04170	140.7
[M]-	204.04280	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe