CID 24212894

853334-12-0

Structural Information

Molecular Formula
C18H13BrN2O5
SMILES
COC(=O)C1=C2C=CC=NN2C(=C1C(=O)OC)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H13BrN2O5/c1-25-17(23)13-12-4-3-9-20-21(12)15(14(13)18(24)26-2)16(22)10-5-7-11(19)8-6-10/h3-9H,1-2H3
InChIKey
LQVGIJJUNDESIA-UHFFFAOYSA-N
Compound name
dimethyl 7-(4-bromobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0008 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.00808 183.9
[M+Na]+ 438.99002 195.9
[M-H]- 414.99352 192.5
[M+NH4]+ 434.03462 198.1
[M+K]+ 454.96396 185.7
[M+H-H2O]+ 398.99806 181.8
[M+HCOO]- 460.99900 202.2
[M+CH3COO]- 475.01465 218.5
[M+Na-2H]- 436.97547 186.2
[M]+ 416.00025 208.8
[M]- 416.00135 208.8
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.