CID 513270

Chembl131066

Structural Information

Molecular Formula
C7H10N6O2
SMILES
C1=NC(=C2C(=N1)N(N=N2)C[C@@H](CO)O)N
InChI
InChI=1S/C7H10N6O2/c8-6-5-7(10-3-9-6)13(12-11-5)1-4(15)2-14/h3-4,14-15H,1-2H2,(H2,8,9,10)/t4-/m0/s1
InChIKey
WACOQYKKQMIQCA-BYPYZUCNSA-N
Compound name
(2S)-3-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

210.08652 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09380 144.0
[M+Na]+ 233.07574 154.5
[M-H]- 209.07924 140.2
[M+NH4]+ 228.12034 157.3
[M+K]+ 249.04968 150.8
[M+H-H2O]+ 193.08378 135.5
[M+HCOO]- 255.08472 161.5
[M+CH3COO]- 269.10037 155.1
[M+Na-2H]- 231.06119 150.7
[M]+ 210.08597 144.5
[M]- 210.08707 144.5
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