CID 5324412

2,6-dichloropurine

Structural Information

Molecular Formula
C5H2Cl2N4
SMILES
C1=NC2=C(N1)C(=NC(=N2)Cl)Cl
InChI
InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
InChIKey
RMFWVOLULURGJI-UHFFFAOYSA-N
Compound name
2,6-dichloro-7H-purine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

4300
Patents

187.96565 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.972926 130.7
[M+Na]+ 210.954868 144.5
[M-H]- 186.958374 128.6
[M+NH4]+ 205.999473 148.7
[M+K]+ 226.928808 138.5
[M+H-H2O]+ 170.962910 123.3
[M+HCOO]- 232.963851 141.6
[M+CH3COO]- 246.979501 143.8
[M+Na-2H]- 208.940316 138.8
[M]+ 187.96510142 133.4
[M]- 187.96619858 133.4
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