CID 469872

4-amino-3-bromo-1-(2,3-dideoxy-.beta.-d-glycero-pentofuranosyl)-pyrrolo[2,3-d]pyridazin-7-one

Structural Information

Molecular Formula
C11H13BrN4O3
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C3=C2C(=O)NN=C3N)Br
InChI
InChI=1S/C11H13BrN4O3/c12-6-3-16(7-2-1-5(4-17)19-7)9-8(6)10(13)14-15-11(9)18/h3,5,7,17H,1-2,4H2,(H2,13,14)(H,15,18)/t5-,7+/m0/s1
InChIKey
CAGMXYXFDKBBQU-CAHLUQPWSA-N
Compound name
4-amino-3-bromo-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0171 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02438 164.5
[M+Na]+ 351.00632 177.6
[M-H]- 327.00982 170.0
[M+NH4]+ 346.05092 180.3
[M+K]+ 366.98026 166.1
[M+H-H2O]+ 311.01436 163.3
[M+HCOO]- 373.01530 180.9
[M+CH3COO]- 387.03095 177.5
[M+Na-2H]- 348.99177 167.2
[M]+ 328.01655 182.4
[M]- 328.01765 182.4
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.