CID 24212896

853334-16-4

Structural Information

Molecular Formula
C20H17N3O7
SMILES
CCOC(=O)C1=C2C=CC=NN2C(=C1C(=O)OCC)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H17N3O7/c1-3-29-19(25)15-14-6-5-11-21-22(14)17(16(15)20(26)30-4-2)18(24)12-7-9-13(10-8-12)23(27)28/h5-11H,3-4H2,1-2H3
InChIKey
XWPQOOLQPSYOFG-UHFFFAOYSA-N
Compound name
diethyl 7-(4-nitrobenzoyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.10666 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11394 192.7
[M+Na]+ 434.09588 198.8
[M-H]- 410.09938 198.7
[M+NH4]+ 429.14048 201.7
[M+K]+ 450.06982 192.5
[M+H-H2O]+ 394.10392 187.6
[M+HCOO]- 456.10486 213.4
[M+CH3COO]- 470.12051 217.4
[M+Na-2H]- 432.08133 195.8
[M]+ 411.10611 198.2
[M]- 411.10721 198.2
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.