CID 2773412

Ethyl tetrahydropyran-4-ylacetate

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCOC(=O)CC1CCOCC1

InChI

InChI=1S/C9H16O3/c1-2-12-9(10)7-8-3-5-11-6-4-8/h8H,2-7H2,1H3

InChIKey

JLMMMEDWRUVCEW-UHFFFAOYSA-N

Compound name

ethyl 2-(oxan-4-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 221
Patents: 172.10994 Da
Monoisotopic Mass: 1.0
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]+	173.11722	138.1
[M+Na]+	195.09916	142.5
[M-H]-	171.10266	141.3
[M+NH4]+	190.14376	156.8
[M+K]+	211.07310	143.6
[M+H-H2O]+	155.10720	132.3
[M+HCOO]-	217.10814	157.3
[M+CH3COO]-	231.12379	177.8
[M+Na-2H]-	193.08461	143.1
[M]+	172.10939	137.3
[M]-	172.11049	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe