CID 3007973

Chembl61716

Structural Information

Molecular Formula
C10H13BrN4O4
SMILES
C1=C(C2=C(N=CN=C2N1COC(CO)CO)NO)Br
InChI
InChI=1S/C10H13BrN4O4/c11-7-1-15(5-19-6(2-16)3-17)10-8(7)9(14-18)12-4-13-10/h1,4,6,16-18H,2-3,5H2,(H,12,13,14)
InChIKey
RYOOJSCRZQLVPB-UHFFFAOYSA-N
Compound name
2-[[5-bromo-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

332.01202 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01930 159.9
[M+Na]+ 355.00124 171.1
[M-H]- 331.00474 160.3
[M+NH4]+ 350.04584 174.3
[M+K]+ 370.97518 159.5
[M+H-H2O]+ 315.00928 157.9
[M+HCOO]- 377.01022 176.3
[M+CH3COO]- 391.02587 199.6
[M+Na-2H]- 352.98669 166.2
[M]+ 332.01147 180.8
[M]- 332.01257 180.8
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.