CID 24212813

853331-66-5

Structural Information

Molecular Formula
C17H13BrN2O3
SMILES
CCOC(=O)C1=C2C=CC=NN2C(=C1)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H13BrN2O3/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
WUIKUPZAXAMPPF-UHFFFAOYSA-N
Compound name
ethyl 7-(4-bromobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.01096 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.01824 176.7
[M+Na]+ 395.00018 189.0
[M-H]- 371.00368 185.0
[M+NH4]+ 390.04478 192.8
[M+K]+ 410.97412 177.6
[M+H-H2O]+ 355.00822 174.7
[M+HCOO]- 417.00916 195.9
[M+CH3COO]- 431.02481 211.0
[M+Na-2H]- 392.98563 180.9
[M]+ 372.01041 199.7
[M]- 372.01151 199.7
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.