CID 452102

122624-80-0

Structural Information

Molecular Formula
C10H13ClN6O
SMILES
C1C[C@@H](C[C@@H]1CO)N2C3=C(C(=NC(=N3)N)Cl)N=N2
InChI
InChI=1S/C10H13ClN6O/c11-8-7-9(14-10(12)13-8)17(16-15-7)6-2-1-5(3-6)4-18/h5-6,18H,1-4H2,(H2,12,13,14)/t5-,6+/m1/s1
InChIKey
VJRNHAXAHRAEKP-RITPCOANSA-N
Compound name
[(1R,3S)-3-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)cyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

268.08392 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09120 158.8
[M+Na]+ 291.07314 170.0
[M-H]- 267.07664 159.3
[M+NH4]+ 286.11774 173.0
[M+K]+ 307.04708 164.3
[M+H-H2O]+ 251.08118 149.3
[M+HCOO]- 313.08212 172.0
[M+CH3COO]- 327.09777 169.6
[M+Na-2H]- 289.05859 160.5
[M]+ 268.08337 159.3
[M]- 268.08447 159.3
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