CID 104482

53384-42-2

Structural Information

Molecular Formula

C₁₈H₁₆Cl₂O₆

SMILES

COC(=O)C1=CC(=C(C=C1)OCCOC2=C(C=C(C=C2)C(=O)OC)Cl)Cl

InChI

InChI=1S/C18H16Cl2O6/c1-23-17(21)11-3-5-15(13(19)9-11)25-7-8-26-16-6-4-12(10-14(16)20)18(22)24-2/h3-6,9-10H,7-8H2,1-2H3

InChIKey

MMRCXPIWRDKMHH-UHFFFAOYSA-N

Compound name

methyl 3-chloro-4-[2-(2-chloro-4-methoxycarbonylphenoxy)ethoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 398.03238 Da
Monoisotopic Mass: 4.5
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]+	399.039656	182.0
[M+Na]+	421.021598	191.3
[M-H]-	397.025104	188.8
[M+NH4]+	416.066203	194.9
[M+K]+	436.995538	187.4
[M+H-H2O]+	381.029640	175.7
[M+HCOO]-	443.030581	195.3
[M+CH3COO]-	457.046231	217.5
[M+Na-2H]-	419.007046	182.4
[M]+	398.03183142	193.6
[M]-	398.03292858	193.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe