CID 250897

2,6,8-trichloro-7-methyl-7h-purine

Structural Information

Molecular Formula
C6H3Cl3N4
SMILES
CN1C2=C(N=C(N=C2Cl)Cl)N=C1Cl
InChI
InChI=1S/C6H3Cl3N4/c1-13-2-3(7)10-5(8)11-4(2)12-6(13)9/h1H3
InChIKey
UMASKSWPRALKCL-UHFFFAOYSA-N
Compound name
2,6,8-trichloro-7-methylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

235.94232 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.94960 141.8
[M+Na]+ 258.93154 156.7
[M-H]- 234.93504 140.0
[M+NH4]+ 253.97614 158.8
[M+K]+ 274.90548 150.9
[M+H-H2O]+ 218.93958 134.3
[M+HCOO]- 280.94052 147.9
[M+CH3COO]- 294.95617 154.2
[M+Na-2H]- 256.91699 146.9
[M]+ 235.94177 146.8
[M]- 235.94287 146.8
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