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

literature stripe

Patent stripe

patents stripe