CID 68930012

Ethyl 5-oxooxepane-4-carboxylate

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

CCOC(=O)C1CCOCCC1=O

InChI

InChI=1S/C9H14O4/c1-2-13-9(11)7-3-5-12-6-4-8(7)10/h7H,2-6H2,1H3

InChIKey

FTRZAHWLSIAJSW-UHFFFAOYSA-N

Compound name

ethyl 5-oxooxepane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 186.0892 Da
Monoisotopic Mass: 0.4
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]+	187.09648	138.0
[M+Na]+	209.07842	145.8
[M+NH4]+	204.12302	144.2
[M+K]+	225.05236	143.5
[M-H]-	185.08192	139.1
[M+Na-2H]-	207.06387	141.0
[M]+	186.08865	139.1
[M]-	186.08975	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe