CID 257853

6-chloro-9-(prop-2-yn-1-yl)-9h-purine

Structural Information

Molecular Formula
C8H5ClN4
SMILES
C#CCN1C=NC2=C1N=CN=C2Cl
InChI
InChI=1S/C8H5ClN4/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h1,4-5H,3H2
InChIKey
UTIQVCHOBUSBRJ-UHFFFAOYSA-N
Compound name
6-chloro-9-prop-2-ynylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

192.02028 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02756 134.5
[M+Na]+ 215.00950 148.5
[M-H]- 191.01300 131.4
[M+NH4]+ 210.05410 149.9
[M+K]+ 230.98344 142.0
[M+H-H2O]+ 175.01754 119.4
[M+HCOO]- 237.01848 145.4
[M+CH3COO]- 251.03413 145.7
[M+Na-2H]- 212.99495 140.8
[M]+ 192.01973 132.2
[M]- 192.02083 132.2
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