CID 12683

Trimethylolpropane monoallyl ether

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CCC(CO)(CO)COCC=C

InChI

InChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3

InChIKey

LZDXRPVSAKWYDH-UHFFFAOYSA-N

Compound name

2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 7057
Patents: 174.1256 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]+	175.13288	141.6
[M+Na]+	197.11482	147.4
[M-H]-	173.11832	138.7
[M+NH4]+	192.15942	160.7
[M+K]+	213.08876	145.7
[M+H-H2O]+	157.12286	137.4
[M+HCOO]-	219.12380	160.7
[M+CH3COO]-	233.13945	176.3
[M+Na-2H]-	195.10027	146.8
[M]+	174.12505	143.4
[M]-	174.12615	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe