CID 357781

Ethyl 6-hydroxyhexanoate

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCOC(=O)CCCCCO

InChI

InChI=1S/C8H16O3/c1-2-11-8(10)6-4-3-5-7-9/h9H,2-7H2,1H3

InChIKey

HYXRUZUPCFVWAH-UHFFFAOYSA-N

Compound name

ethyl 6-hydroxyhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1419
Patents: 160.10994 Da
Monoisotopic Mass: 0.8
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]+	161.11722	136.8
[M+Na]+	183.09916	142.9
[M-H]-	159.10266	135.4
[M+NH4]+	178.14376	157.1
[M+K]+	199.07310	142.5
[M+H-H2O]+	143.10720	132.0
[M+HCOO]-	205.10814	158.4
[M+CH3COO]-	219.12379	175.7
[M+Na-2H]-	181.08461	141.0
[M]+	160.10939	139.9
[M]-	160.11049	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe