CID 21988325

2,6-dichloro-9-ethyl-9h-purine

Structural Information

Molecular Formula
C7H6Cl2N4
SMILES
CCN1C=NC2=C1N=C(N=C2Cl)Cl
InChI
InChI=1S/C7H6Cl2N4/c1-2-13-3-10-4-5(8)11-7(9)12-6(4)13/h3H,2H2,1H3
InChIKey
PRESUDAFHFFHLT-UHFFFAOYSA-N
Compound name
2,6-dichloro-9-ethylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

215.99695 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00423 140.1
[M+Na]+ 238.98617 154.3
[M-H]- 214.98967 139.3
[M+NH4]+ 234.03077 157.9
[M+K]+ 254.96011 148.7
[M+H-H2O]+ 198.99421 132.2
[M+HCOO]- 260.99515 151.7
[M+CH3COO]- 275.01080 153.2
[M+Na-2H]- 236.97162 146.8
[M]+ 215.99640 145.6
[M]- 215.99750 145.6
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