CID 533801

70032-30-3

Structural Information

Molecular Formula

C₁₄H₁₅ClFNO₄

SMILES

CCOC(=O)C(=CNC1=CC(=C(C=C1)F)Cl)C(=O)OCC

InChI

InChI=1S/C14H15ClFNO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9/h5-8,17H,3-4H2,1-2H3

InChIKey

QCUVGLQBYVPXDN-UHFFFAOYSA-N

Compound name

diethyl 2-[(3-chloro-4-fluoroanilino)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 315.06735 Da
Monoisotopic Mass: 4.0
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]+	316.07463	167.4
[M+Na]+	338.05657	174.6
[M-H]-	314.06007	169.6
[M+NH4]+	333.10117	182.6
[M+K]+	354.03051	170.9
[M+H-H2O]+	298.06461	160.7
[M+HCOO]-	360.06555	184.4
[M+CH3COO]-	374.08120	206.2
[M+Na-2H]-	336.04202	167.4
[M]+	315.06680	171.8
[M]-	315.06790	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe