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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.