CID 88546

Gh4yxu4v9y

Structural Information

Molecular Formula

C₁₆H₂₂O₆

SMILES

CCOC(=O)C(CC1=C(C=CC(=C1)OC)OC)C(=O)OCC

InChI

InChI=1S/C16H22O6/c1-5-21-15(17)13(16(18)22-6-2)10-11-9-12(19-3)7-8-14(11)20-4/h7-9,13H,5-6,10H2,1-4H3

InChIKey

HJUFGOPKAMIEDJ-UHFFFAOYSA-N

Compound name

diethyl 2-[(2,5-dimethoxyphenyl)methyl]propanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 310.14163 Da
Monoisotopic Mass: 2.8
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	170.7
[M+Na]+	333.130848	176.4
[M-H]-	309.134354	173.9
[M+NH4]+	328.175453	185.4
[M+K]+	349.104788	176.7
[M+H-H2O]+	293.138890	163.5
[M+HCOO]-	355.139831	191.6
[M+CH3COO]-	369.155481	206.5
[M+Na-2H]-	331.116296	170.4
[M]+	310.14108142	179.2
[M]-	310.14217858	179.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe