CID 67293

Bucarpolate

Structural Information

Molecular Formula

C₁₆H₂₂O₆

SMILES

CCCCOCCOCCOC(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C16H22O6/c1-2-3-6-18-7-8-19-9-10-20-16(17)13-4-5-14-15(11-13)22-12-21-14/h4-5,11H,2-3,6-10,12H2,1H3

InChIKey

ZYVTYOMVFLAPLX-UHFFFAOYSA-N

Compound name

2-(2-butoxyethoxy)ethyl 1,3-benzodioxole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1829
Patents: 310.14163 Da
Monoisotopic Mass: 2.5
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]+	311.148906	171.8
[M+Na]+	333.130848	177.0
[M-H]-	309.134354	176.5
[M+NH4]+	328.175453	186.4
[M+K]+	349.104788	178.1
[M+H-H2O]+	293.138890	165.2
[M+HCOO]-	355.139831	191.7
[M+CH3COO]-	369.155481	203.1
[M+Na-2H]-	331.116296	176.1
[M]+	310.14108142	181.0
[M]-	310.14217858	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe