CID 452101

122624-79-7

Structural Information

Molecular Formula
C10H11ClN6O
SMILES
C1[C@@H](C=C[C@@H]1N2C3=C(C(=NC(=N3)N)Cl)N=N2)CO
InChI
InChI=1S/C10H11ClN6O/c11-8-7-9(14-10(12)13-8)17(16-15-7)6-2-1-5(3-6)4-18/h1-2,5-6,18H,3-4H2,(H2,12,13,14)/t5-,6+/m1/s1
InChIKey
ZDYCFRVFVWALAB-RITPCOANSA-N
Compound name
[(1S,4R)-4-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

266.0683 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07558 157.2
[M+Na]+ 289.05752 169.5
[M-H]- 265.06102 158.1
[M+NH4]+ 284.10212 171.6
[M+K]+ 305.03146 163.5
[M+H-H2O]+ 249.06556 147.9
[M+HCOO]- 311.06650 171.9
[M+CH3COO]- 325.08215 168.6
[M+Na-2H]- 287.04297 159.9
[M]+ 266.06775 159.2
[M]- 266.06885 159.2
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