CID 129496

Nz-107

Structural Information

Molecular Formula

C₁₄H₁₆BrN₃O₃

SMILES

CCOC1=C(C=CC(=C1)CNC2=C(C(=O)NN=C2)Br)OC

InChI

InChI=1S/C14H16BrN3O3/c1-3-21-12-6-9(4-5-11(12)20-2)7-16-10-8-17-18-14(19)13(10)15/h4-6,8H,3,7H2,1-2H3,(H2,16,18,19)

InChIKey

KNIKAZNCSPYOED-UHFFFAOYSA-N

Compound name

5-bromo-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 12
Patents: 353.0375 Da
Monoisotopic Mass: 2.2
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]+	354.04478	168.2
[M+Na]+	376.02672	179.3
[M-H]-	352.03022	173.8
[M+NH4]+	371.07132	181.7
[M+K]+	392.00066	166.7
[M+H-H2O]+	336.03476	165.0
[M+HCOO]-	398.03570	187.5
[M+CH3COO]-	412.05135	208.7
[M+Na-2H]-	374.01217	174.4
[M]+	353.03695	189.1
[M]-	353.03805	189.1

Literature stripe

literature stripe

Patent stripe

patents stripe