CID 512127

16754-80-6

Structural Information

Molecular Formula
C11H12ClN3O4
SMILES
C1=CN(C2=C1C(=NC=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H12ClN3O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2/t6-,7-,8-,11-/m1/s1
InChIKey
BFDDOTZWMOKUCD-KCGFPETGSA-N
Compound name
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

98
Patents

285.05164 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05892 159.2
[M+Na]+ 308.04086 171.5
[M+NH4]+ 303.08546 165.2
[M+K]+ 324.01480 171.3
[M-H]- 284.04436 160.2
[M+Na-2H]- 306.02631 161.8
[M]+ 285.05109 161.2
[M]- 285.05219 161.2
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