CID 3065185

3(2h)-pyridazinone, 4-bromo-5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-

Structural Information

Molecular Formula
C16H20BrN3O3
SMILES
CCCCOC1=C(C=CC(=C1)CNC2=C(C(=O)NN=C2)Br)OC
InChI
InChI=1S/C16H20BrN3O3/c1-3-4-7-23-14-8-11(5-6-13(14)22-2)9-18-12-10-19-20-16(21)15(12)17/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,20,21)
InChIKey
CSXCHWRIQLFBCI-UHFFFAOYSA-N
Compound name
5-bromo-4-[(3-butoxy-4-methoxyphenyl)methylamino]-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

381.0688 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07608 177.0
[M+Na]+ 404.05802 187.2
[M-H]- 380.06152 182.2
[M+NH4]+ 399.10262 189.4
[M+K]+ 420.03196 174.2
[M+H-H2O]+ 364.06606 173.4
[M+HCOO]- 426.06700 195.7
[M+CH3COO]- 440.08265 214.2
[M+Na-2H]- 402.04347 182.1
[M]+ 381.06825 198.5
[M]- 381.06935 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe