CID 70496188

1391033-38-7

Structural Information

Molecular Formula

C₂₀H₁₃ClF₃NO₃

SMILES

COC1=C(C=CC(=C1F)C2=C(C(=CC(=N2)C(=O)OCC3=CC=CC=C3)F)F)Cl

InChI

InChI=1S/C20H13ClF3NO3/c1-27-19-13(21)8-7-12(16(19)23)18-17(24)14(22)9-15(25-18)20(26)28-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChIKey

AKNHZMZWPDLZTH-UHFFFAOYSA-N

Compound name

benzyl 6-(4-chloro-2-fluoro-3-methoxyphenyl)-4,5-difluoropyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 26
Patents: 407.05362 Da
Monoisotopic Mass: 5.1
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]+	408.060896	189.4
[M+Na]+	430.042838	200.8
[M-H]-	406.046344	194.6
[M+NH4]+	425.087443	199.8
[M+K]+	446.016778	193.7
[M+H-H2O]+	390.050880	177.1
[M+HCOO]-	452.051821	203.5
[M+CH3COO]-	466.067471	222.6
[M+Na-2H]-	428.028286	188.8
[M]+	407.05307142	192.8
[M]-	407.05416858	192.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe