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

literature stripe

Patent stripe

patents stripe