CID 249203

Ethyl glycerin acetal levulinate

Structural Information

Molecular Formula

C₁₀H₁₈O₅

SMILES

CCOC(=O)CCC1(OCC(O1)CO)C

InChI

InChI=1S/C10H18O5/c1-3-13-9(12)4-5-10(2)14-7-8(6-11)15-10/h8,11H,3-7H2,1-2H3

InChIKey

JOCPGAIMQOQRNE-UHFFFAOYSA-N

Compound name

ethyl 3-[4-(hydroxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 73
Patents: 218.11542 Da
Monoisotopic Mass: 0.0
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]+	219.122696	147.5
[M+Na]+	241.104638	153.6
[M-H]-	217.108144	150.5
[M+NH4]+	236.149243	166.4
[M+K]+	257.078578	155.5
[M+H-H2O]+	201.112680	143.4
[M+HCOO]-	263.113621	166.3
[M+CH3COO]-	277.129271	183.0
[M+Na-2H]-	239.090086	152.2
[M]+	218.11487142	151.5
[M]-	218.11596858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe