CID 24209034

853334-15-3

Structural Information

Molecular Formula
C18H13N3O7
SMILES
COC(=O)C1=C2C=CC=NN2C(=C1C(=O)OC)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13N3O7/c1-27-17(23)13-12-4-3-9-19-20(12)15(14(13)18(24)28-2)16(22)10-5-7-11(8-6-10)21(25)26/h3-9H,1-2H3
InChIKey
DPCFRDBYGXDAQP-UHFFFAOYSA-N
Compound name
dimethyl 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

383.07535 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08263 183.1
[M+Na]+ 406.06457 190.2
[M-H]- 382.06807 189.5
[M+NH4]+ 401.10917 193.3
[M+K]+ 422.03851 184.2
[M+H-H2O]+ 366.07261 178.4
[M+HCOO]- 428.07355 204.5
[M+CH3COO]- 442.08920 211.6
[M+Na-2H]- 404.05002 187.3
[M]+ 383.07480 188.0
[M]- 383.07590 188.0
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.