CID 3011822

Chembl387329

Structural Information

Molecular Formula
C11H15ClN6O
SMILES
C1C[C@H](C[C@H]1CN2C3=C(C(=NC(=N3)N)Cl)N=N2)CO
InChI
InChI=1S/C11H15ClN6O/c12-9-8-10(15-11(13)14-9)18(17-16-8)4-6-1-2-7(3-6)5-19/h6-7,19H,1-5H2,(H2,13,14,15)/t6-,7+/m0/s1
InChIKey
MBWFUFVOLGSEPR-NKWVEPMBSA-N
Compound name
[(1R,3S)-3-[(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)methyl]cyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.09958 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10686 163.0
[M+Na]+ 305.08880 173.9
[M-H]- 281.09230 163.4
[M+NH4]+ 300.13340 176.8
[M+K]+ 321.06274 167.9
[M+H-H2O]+ 265.09684 153.4
[M+HCOO]- 327.09778 176.0
[M+CH3COO]- 341.11343 173.5
[M+Na-2H]- 303.07425 164.3
[M]+ 282.09903 163.9
[M]- 282.10013 163.9
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.