CID 11344405

Ethyl 3-oxocycloheptanecarboxylate

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CCOC(=O)C1CCCCC(=O)C1

InChI

InChI=1S/C10H16O3/c1-2-13-10(12)8-5-3-4-6-9(11)7-8/h8H,2-7H2,1H3

InChIKey

OYORJLDSVLYYBK-UHFFFAOYSA-N

Compound name

ethyl 3-oxocycloheptane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 184.10994 Da
Monoisotopic Mass: 1.2
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]+	185.11722	137.4
[M+Na]+	207.09916	145.2
[M+NH4]+	202.14376	144.1
[M+K]+	223.07310	142.0
[M-H]-	183.10266	137.8
[M+Na-2H]-	205.08461	141.2
[M]+	184.10939	138.3
[M]-	184.11049	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe