CID 2130365

75369-57-2

Structural Information

Molecular Formula

C₁₈H₁₇ClO₅

SMILES

CCOC(=O)C(=CC1=CC=C(O1)C2=CC=C(C=C2)Cl)C(=O)OCC

InChI

InChI=1S/C18H17ClO5/c1-3-22-17(20)15(18(21)23-4-2)11-14-9-10-16(24-14)12-5-7-13(19)8-6-12/h5-11H,3-4H2,1-2H3

InChIKey

ULPWUPKFTMMECB-UHFFFAOYSA-N

Compound name

diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 348.07645 Da
Monoisotopic Mass: 4.4
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]+	349.08373	180.2
[M+Na]+	371.06567	187.6
[M-H]-	347.06917	187.8
[M+NH4]+	366.11027	194.6
[M+K]+	387.03961	184.7
[M+H-H2O]+	331.07371	173.9
[M+HCOO]-	393.07465	197.3
[M+CH3COO]-	407.09030	208.3
[M+Na-2H]-	369.05112	179.3
[M]+	348.07590	188.2
[M]-	348.07700	188.2

Literature stripe

literature stripe

Patent stripe

patents stripe