CID 469870

4-amino-3-bromo-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6h-pyrrolo[2,3-d]pyridazin-7-one

Structural Information

Molecular Formula
C11H13BrN4O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C3=C2C(=O)NN=C3N)Br)CO)O
InChI
InChI=1S/C11H13BrN4O4/c12-4-2-16(7-1-5(18)6(3-17)20-7)9-8(4)10(13)14-15-11(9)19/h2,5-7,17-18H,1,3H2,(H2,13,14)(H,15,19)/t5-,6+,7+/m0/s1
InChIKey
QMEPEACIGGWPHW-RRKCRQDMSA-N
Compound name
4-amino-3-bromo-1-[(2R,4S,5R)-4-hydroxy-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

344.01202 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.01930 167.5
[M+Na]+ 367.00124 180.5
[M-H]- 343.00474 172.1
[M+NH4]+ 362.04584 182.1
[M+K]+ 382.97518 168.9
[M+H-H2O]+ 327.00928 166.5
[M+HCOO]- 389.01022 182.5
[M+CH3COO]- 403.02587 179.9
[M+Na-2H]- 364.98669 169.3
[M]+ 344.01147 185.4
[M]- 344.01257 185.4
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.