CID 44630277

33926-25-9

Structural Information

Molecular Formula

C₁₈H₁₈O₆

SMILES

CCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OC(=O)OCC

InChI

InChI=1S/C18H18O6/c1-3-21-14-9-11-15(12-10-14)23-17(19)13-5-7-16(8-6-13)24-18(20)22-4-2/h5-12H,3-4H2,1-2H3

InChIKey

NRRSSIQKLMBWJB-UHFFFAOYSA-N

Compound name

(4-ethoxyphenyl) 4-ethoxycarbonyloxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 330.11035 Da
Monoisotopic Mass: 4.2
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]+	331.117626	174.8
[M+Na]+	353.099568	181.0
[M-H]-	329.103074	181.4
[M+NH4]+	348.144173	188.3
[M+K]+	369.073508	179.9
[M+H-H2O]+	313.107610	166.1
[M+HCOO]-	375.108551	197.4
[M+CH3COO]-	389.124201	206.8
[M+Na-2H]-	351.085016	177.1
[M]+	330.10980142	181.7
[M]-	330.11089858	181.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe