CID 3078731

122322-26-3

Structural Information

Molecular Formula
C16H9BrCl2IN3O2
SMILES
C1=CC(=C(C=C1N2C(=O)C(=C(C=N2)OCC3=CN=C(C=C3)I)Br)Cl)Cl
InChI
InChI=1S/C16H9BrCl2IN3O2/c17-15-13(25-8-9-1-4-14(20)21-6-9)7-22-23(16(15)24)10-2-3-11(18)12(19)5-10/h1-7H,8H2
InChIKey
PJOGFCJTCZUVQM-UHFFFAOYSA-N
Compound name
4-bromo-2-(3,4-dichlorophenyl)-5-[(6-iodopyridin-3-yl)methoxy]pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.83 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.83728 180.3
[M+Na]+ 573.81922 188.8
[M-H]- 549.82272 181.5
[M+NH4]+ 568.86382 187.3
[M+K]+ 589.79316 180.1
[M+H-H2O]+ 533.82726 173.7
[M+HCOO]- 595.82820 185.7
[M+CH3COO]- 609.84385 188.8
[M+Na-2H]- 571.80467 175.5
[M]+ 550.82945 200.7
[M]- 550.83055 200.7
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.