CID 101998819

Ethyl (3r,5z)-3-hydroxy-5-octenoate

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC/C=C\CC(CC(=O)OCC)O

InChI

InChI=1S/C10H18O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h5-6,9,11H,3-4,7-8H2,1-2H3/b6-5-

InChIKey

UIWVSNIRNXLEKC-WAYWQWQTSA-N

Compound name

ethyl (Z)-3-hydroxyoct-5-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.1256 Da
Monoisotopic Mass: 1.6
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]+	187.132876	145.0
[M+Na]+	209.114818	150.4
[M-H]-	185.118324	143.4
[M+NH4]+	204.159423	164.2
[M+K]+	225.088758	149.4
[M+H-H2O]+	169.122860	140.0
[M+HCOO]-	231.123801	165.2
[M+CH3COO]-	245.139451	181.0
[M+Na-2H]-	207.100266	146.9
[M]+	186.12505142	147.4
[M]-	186.12614858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe