CID 3007972

Chembl291653

Structural Information

Molecular Formula
C10H13ClN4O4
SMILES
C1=C(C2=C(N=CN=C2N1COC(CO)CO)NO)Cl
InChI
InChI=1S/C10H13ClN4O4/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
LSOIMMLNZUTECO-UHFFFAOYSA-N
Compound name
2-[[5-chloro-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

288.06253 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06981 157.4
[M+Na]+ 311.05175 167.0
[M-H]- 287.05525 155.0
[M+NH4]+ 306.09635 170.7
[M+K]+ 327.02569 162.4
[M+H-H2O]+ 271.05979 150.4
[M+HCOO]- 333.06073 171.5
[M+CH3COO]- 347.07638 194.0
[M+Na-2H]- 309.03720 162.4
[M]+ 288.06198 162.0
[M]- 288.06308 162.0
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.