CID 15528111

6-chloro-7-(prop-2-yn-1-yl)-7h-purine

Structural Information

Molecular Formula
C8H5ClN4
SMILES
C#CCN1C=NC2=C1C(=NC=N2)Cl
InChI
InChI=1S/C8H5ClN4/c1-2-3-13-5-12-8-6(13)7(9)10-4-11-8/h1,4-5H,3H2
InChIKey
NLJHOQBTBKZHTK-UHFFFAOYSA-N
Compound name
6-chloro-7-prop-2-ynylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

192.02028 Da
Monoisotopic Mass

1.2
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

No literature data available for this compound.

Patent stripe

patents stripe