CID 469874

Chembl167265

Structural Information

Molecular Formula
C10H13BrN4O4
SMILES
C1=C(C2=C(N1COC(CO)CO)C(=O)NN=C2N)Br
InChI
InChI=1S/C10H13BrN4O4/c11-6-1-15(4-19-5(2-16)3-17)8-7(6)9(12)13-14-10(8)18/h1,5,16-17H,2-4H2,(H2,12,13)(H,14,18)
InChIKey
SGDROUIEIDTRMK-UHFFFAOYSA-N
Compound name
4-amino-3-bromo-1-(1,3-dihydroxypropan-2-yloxymethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.01202 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01930 160.6
[M+Na]+ 355.00124 172.9
[M-H]- 331.00474 160.9
[M+NH4]+ 350.04584 175.0
[M+K]+ 370.97518 160.3
[M+H-H2O]+ 315.00928 158.8
[M+HCOO]- 377.01022 176.5
[M+CH3COO]- 391.02587 199.8
[M+Na-2H]- 352.98669 165.1
[M]+ 332.01147 180.3
[M]- 332.01257 180.3
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.