CID 44006084

Methyl 2-(3-(4-bromophenyl)-6-oxo-1(6h)-pyridazinyl)butanoate

Structural Information

Molecular Formula
C15H15BrN2O3
SMILES
CCC(C(=O)OC)N1C(=O)C=CC(=N1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H15BrN2O3/c1-3-13(15(20)21-2)18-14(19)9-8-12(17-18)10-4-6-11(16)7-5-10/h4-9,13H,3H2,1-2H3
InChIKey
OSPXNJAPTXHQOK-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0266 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.03388 167.5
[M+Na]+ 373.01582 178.7
[M-H]- 349.01932 174.4
[M+NH4]+ 368.06042 181.9
[M+K]+ 388.98976 167.5
[M+H-H2O]+ 333.02386 165.1
[M+HCOO]- 395.02480 185.5
[M+CH3COO]- 409.04045 208.1
[M+Na-2H]- 371.00127 171.9
[M]+ 350.02605 189.1
[M]- 350.02715 189.1
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.