CID 503326

3-bromo-6-[4-(3-methylphenyl)-1-piperazinyl]pyridazine

Structural Information

Molecular Formula
C15H17BrN4
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)C3=NN=C(C=C3)Br
InChI
InChI=1S/C15H17BrN4/c1-12-3-2-4-13(11-12)19-7-9-20(10-8-19)15-6-5-14(16)17-18-15/h2-6,11H,7-10H2,1H3
InChIKey
VEEKGKCCJDLMIG-UHFFFAOYSA-N
Compound name
3-bromo-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

332.06366 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07094 169.2
[M+Na]+ 355.05288 179.1
[M-H]- 331.05638 175.4
[M+NH4]+ 350.09748 181.4
[M+K]+ 371.02682 166.3
[M+H-H2O]+ 315.06092 165.4
[M+HCOO]- 377.06186 182.9
[M+CH3COO]- 391.07751 180.5
[M+Na-2H]- 353.03833 175.1
[M]+ 332.06311 183.8
[M]- 332.06421 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe