CID 23829269

51544-24-2

Structural Information

Molecular Formula
C18H14N2O5
SMILES
COC(=O)C1=C2C=CC=NN2C(=C1C(=O)OC)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H14N2O5/c1-24-17(22)13-12-9-6-10-19-20(12)15(14(13)18(23)25-2)16(21)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKey
XJJVGGJJKKPPQB-UHFFFAOYSA-N
Compound name
dimethyl 7-benzoylpyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09027 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09755 175.3
[M+Na]+ 361.07949 184.4
[M-H]- 337.08299 181.4
[M+NH4]+ 356.12409 188.6
[M+K]+ 377.05343 181.6
[M+H-H2O]+ 321.08753 166.4
[M+HCOO]- 383.08847 196.1
[M+CH3COO]- 397.10412 209.4
[M+Na-2H]- 359.06494 177.3
[M]+ 338.08972 181.9
[M]- 338.09082 181.9
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.