CID 3131522

333435-04-4

Structural Information

Molecular Formula

C₁₄H₁₁ClO₄

SMILES

CCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C(=O)Cl

InChI

InChI=1S/C14H11ClO4/c1-2-18-14(17)10-5-3-9(4-6-10)11-7-8-12(19-11)13(15)16/h3-8H,2H2,1H3

InChIKey

OPOPFTSILPZGEL-UHFFFAOYSA-N

Compound name

ethyl 4-(5-carbonochloridoylfuran-2-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 278.03458 Da
Monoisotopic Mass: 3.7
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]+	279.04186	159.5
[M+Na]+	301.02380	168.6
[M-H]-	277.02730	167.4
[M+NH4]+	296.06840	176.8
[M+K]+	316.99774	166.0
[M+H-H2O]+	261.03184	153.8
[M+HCOO]-	323.03278	178.4
[M+CH3COO]-	337.04843	195.6
[M+Na-2H]-	299.00925	161.7
[M]+	278.03403	166.0
[M]-	278.03513	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe