CID 6410417

Schembl9311023

Structural Information

Molecular Formula
C16H16BrN3
SMILES
CC1=CC(=CC=C1)C2=CCN(CC2)C3=NN=C(C=C3)Br
InChI
InChI=1S/C16H16BrN3/c1-12-3-2-4-14(11-12)13-7-9-20(10-8-13)16-6-5-15(17)18-19-16/h2-7,11H,8-10H2,1H3
InChIKey
VZFFLPIHWMGNKM-UHFFFAOYSA-N
Compound name
3-bromo-6-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

329.05276 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06004 168.5
[M+Na]+ 352.04198 178.8
[M-H]- 328.04548 176.2
[M+NH4]+ 347.08658 182.1
[M+K]+ 368.01592 166.0
[M+H-H2O]+ 312.05002 165.1
[M+HCOO]- 374.05096 184.4
[M+CH3COO]- 388.06661 180.6
[M+Na-2H]- 350.02743 174.7
[M]+ 329.05221 184.2
[M]- 329.05331 184.2
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

No patent data available for this compound.