CID 4227374

302913-53-7

Structural Information

Molecular Formula
C16H11ClN2O2
SMILES
CC(=O)C1=C2C=CC=NN2C(=C1)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClN2O2/c1-10(20)13-9-15(19-14(13)3-2-8-18-19)16(21)11-4-6-12(17)7-5-11/h2-9H,1H3
InChIKey
HKOCKZIFDHBBFT-UHFFFAOYSA-N
Compound name
1-[7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazin-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0509 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.058176 165.0
[M+Na]+ 321.040118 176.4
[M-H]- 297.043624 170.9
[M+NH4]+ 316.084723 181.2
[M+K]+ 337.014058 170.3
[M+H-H2O]+ 281.048160 156.9
[M+HCOO]- 343.049101 182.1
[M+CH3COO]- 357.064751 177.5
[M+Na-2H]- 319.025566 168.3
[M]+ 298.05035142 170.4
[M]- 298.05144858 170.4
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.