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]+ 193.027556 134.5
[M+Na]+ 215.009498 148.5
[M-H]- 191.013004 131.4
[M+NH4]+ 210.054103 149.9
[M+K]+ 230.983438 142.0
[M+H-H2O]+ 175.017540 119.4
[M+HCOO]- 237.018481 145.4
[M+CH3COO]- 251.034131 145.7
[M+Na-2H]- 212.994946 140.8
[M]+ 192.01973142 132.2
[M]- 192.02082858 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