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: 43
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]+	187.096476	132.0
[M+Na]+	209.078418	135.5
[M-H]-	185.081924	136.6
[M+NH4]+	204.123023	148.9
[M+K]+	225.052358	141.0
[M+H-H2O]+	169.086460	127.2
[M+HCOO]-	231.087401	150.9
[M+CH3COO]-	245.103051	182.0
[M+Na-2H]-	207.063866	136.5
[M]+	186.08865142	129.1
[M]-	186.08974858	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe