CID 3020350

85099-10-1

Structural Information

Molecular Formula

C₁₂H₂₀O₅

SMILES

CC(=C)C(=O)OCCOC(=O)CCCCCO

InChI

InChI=1S/C12H20O5/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13/h13H,1,3-9H2,2H3

InChIKey

IHYBDNMNEPKOEB-UHFFFAOYSA-N

Compound name

2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 707
Patents: 244.13107 Da
Monoisotopic Mass: 1.3
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]+	245.138346	157.8
[M+Na]+	267.120288	162.3
[M-H]-	243.123794	155.9
[M+NH4]+	262.164893	174.4
[M+K]+	283.094228	161.7
[M+H-H2O]+	227.128330	152.2
[M+HCOO]-	289.129271	177.0
[M+CH3COO]-	303.144921	191.1
[M+Na-2H]-	265.105736	157.6
[M]+	244.13052142	162.6
[M]-	244.13161858	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe