CID 24212895

853334-13-1

Structural Information

Molecular Formula
C20H17BrN2O5
SMILES
CCOC(=O)C1=C2C=CC=NN2C(=C1C(=O)OCC)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H17BrN2O5/c1-3-27-19(25)15-14-6-5-11-22-23(14)17(16(15)20(26)28-4-2)18(24)12-7-9-13(21)10-8-12/h5-11H,3-4H2,1-2H3
InChIKey
GUOLUYBUIFHZHM-UHFFFAOYSA-N
Compound name
diethyl 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

444.03207 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.03935 193.1
[M+Na]+ 467.02129 204.2
[M-H]- 443.02479 201.3
[M+NH4]+ 462.06589 206.2
[M+K]+ 482.99523 193.7
[M+H-H2O]+ 427.02933 190.6
[M+HCOO]- 489.03027 210.8
[M+CH3COO]- 503.04592 223.9
[M+Na-2H]- 465.00674 194.4
[M]+ 444.03152 218.6
[M]- 444.03262 218.6
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.