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]+ 351.033876 167.5
[M+Na]+ 373.015818 178.7
[M-H]- 349.019324 174.4
[M+NH4]+ 368.060423 181.9
[M+K]+ 388.989758 167.5
[M+H-H2O]+ 333.023860 165.1
[M+HCOO]- 395.024801 185.5
[M+CH3COO]- 409.040451 208.1
[M+Na-2H]- 371.001266 171.9
[M]+ 350.02605142 189.1
[M]- 350.02714858 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.