CID 4151545

Ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate

Structural Information

Molecular Formula
C17H13ClN2O3
SMILES
CCOC(=O)C1=C2C=CC=NN2C(=C1)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O3/c1-2-23-17(22)13-10-15(20-14(13)4-3-9-19-20)16(21)11-5-7-12(18)8-6-11/h3-10H,2H2,1H3
InChIKey
NUJZASQATHRGCH-UHFFFAOYSA-N
Compound name
ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.06146 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.068736 172.7
[M+Na]+ 351.050678 183.4
[M-H]- 327.054184 178.5
[M+NH4]+ 346.095283 187.6
[M+K]+ 367.024618 177.8
[M+H-H2O]+ 311.058720 164.3
[M+HCOO]- 373.059661 189.6
[M+CH3COO]- 387.075311 206.3
[M+Na-2H]- 349.036126 175.5
[M]+ 328.06091142 179.6
[M]- 328.06200858 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.