CID 451955

Ddtoy

Structural Information

Molecular Formula
C12H13N5O2
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C3=C(N=CN=C32)N)C#N
InChI
InChI=1S/C12H13N5O2/c13-3-7-4-17(9-2-1-8(5-18)19-9)12-10(7)11(14)15-6-16-12/h4,6,8-9,18H,1-2,5H2,(H2,14,15,16)/t8-,9+/m0/s1
InChIKey
ZQWLOVYPSSKGMA-DTWKUNHWSA-N
Compound name
4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

259.10693 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11421 154.5
[M+Na]+ 282.09615 165.7
[M-H]- 258.09965 156.0
[M+NH4]+ 277.14075 167.5
[M+K]+ 298.07009 160.9
[M+H-H2O]+ 242.10419 139.1
[M+HCOO]- 304.10513 170.0
[M+CH3COO]- 318.12078 164.5
[M+Na-2H]- 280.08160 156.5
[M]+ 259.10638 149.3
[M]- 259.10748 149.3
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