CID 24209033

853334-14-2

Structural Information

Molecular Formula
C17H13N3O5
SMILES
CCOC(=O)C1=C2C=CC=NN2C(=C1)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O5/c1-2-25-17(22)13-10-15(19-14(13)4-3-9-18-19)16(21)11-5-7-12(8-6-11)20(23)24/h3-10H,2H2,1H3
InChIKey
GHEQUVBPYODRAY-UHFFFAOYSA-N
Compound name
ethyl 7-(4-nitrobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0855 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09278 175.1
[M+Na]+ 362.07472 182.5
[M-H]- 338.07822 181.1
[M+NH4]+ 357.11932 187.2
[M+K]+ 378.04866 175.1
[M+H-H2O]+ 322.08276 170.3
[M+HCOO]- 384.08370 197.5
[M+CH3COO]- 398.09935 203.8
[M+Na-2H]- 360.06017 180.8
[M]+ 339.08495 178.0
[M]- 339.08605 178.0
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.