CID 95057

6-chloro-7-methyl-7h-purine

Structural Information

Molecular Formula
C6H5ClN4
SMILES
CN1C=NC2=C1C(=NC=N2)Cl
InChI
InChI=1S/C6H5ClN4/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3
InChIKey
NCZREVPKGQGLFM-UHFFFAOYSA-N
Compound name
6-chloro-7-methylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

168.02028 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02756 128.9
[M+Na]+ 191.00950 145.0
[M+NH4]+ 186.05410 137.6
[M+K]+ 206.98344 139.7
[M-H]- 167.01300 129.5
[M+Na-2H]- 188.99495 136.7
[M]+ 168.01973 131.7
[M]- 168.02083 131.7
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