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: 6006
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	140.5
[M+Na]+	197.11482	148.6
[M+NH4]+	192.15942	146.4
[M+K]+	213.08876	144.3
[M-H]-	173.11832	137.4
[M+Na-2H]-	195.10027	142.0
[M]+	174.12505	140.4
[M]-	174.12615	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe