CID 5273954

2-[(1r,3r)-3-(5-amino-7-chloro-triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-cyclobutyl]ethanol

Structural Information

Molecular Formula
C12H17ClN6O
SMILES
CC1([C@H](C[C@H]1N2C3=C(C(=NC(=N3)N)Cl)N=N2)CCO)C
InChI
InChI=1S/C12H17ClN6O/c1-12(2)6(3-4-20)5-7(12)19-10-8(17-18-19)9(13)15-11(14)16-10/h6-7,20H,3-5H2,1-2H3,(H2,14,15,16)/t6-,7+/m0/s1
InChIKey
WCFORHYVTTWPFZ-NKWVEPMBSA-N
Compound name
2-[(1R,3R)-3-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethylcyclobutyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.11523 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12251 167.9
[M+Na]+ 319.10445 179.2
[M-H]- 295.10795 168.1
[M+NH4]+ 314.14905 175.6
[M+K]+ 335.07839 175.9
[M+H-H2O]+ 279.11249 154.2
[M+HCOO]- 341.11343 179.5
[M+CH3COO]- 355.12908 177.8
[M+Na-2H]- 317.08990 170.8
[M]+ 296.11468 179.6
[M]- 296.11578 179.6
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

No patent data available for this compound.