CID 10999978

50874-07-2

Structural Information

Molecular Formula

C₁₄H₁₈O₅

SMILES

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

InChI

InChI=1S/C14H18O5/c1-4-18-13(15)12(14(16)19-5-2)10-7-6-8-11(9-10)17-3/h6-9,12H,4-5H2,1-3H3

InChIKey

LQDZFGZFVADNFD-UHFFFAOYSA-N

Compound name

diethyl 2-(3-methoxyphenyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 266.11542 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]+	267.122696	159.8
[M+Na]+	289.104638	165.6
[M-H]-	265.108144	163.1
[M+NH4]+	284.149243	176.2
[M+K]+	305.078578	165.6
[M+H-H2O]+	249.112680	153.0
[M+HCOO]-	311.113621	181.2
[M+CH3COO]-	325.129271	197.2
[M+Na-2H]-	287.090086	161.1
[M]+	266.11487142	165.7
[M]-	266.11596858	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe