CID 76202

2,8-dichloro-1h-adenine

Structural Information

Molecular Formula
C5H3Cl2N5
SMILES
C12=C(N=C(N=C1N=C(N2)Cl)Cl)N
InChI
InChI=1S/C5H3Cl2N5/c6-4-9-1-2(8)10-5(7)12-3(1)11-4/h(H3,8,9,10,11,12)
InChIKey
KTWHRTDJQIMWMY-UHFFFAOYSA-N
Compound name
2,8-dichloro-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

202.97655 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.983826 136.0
[M+Na]+ 225.965768 149.8
[M-H]- 201.969274 133.9
[M+NH4]+ 221.010373 153.1
[M+K]+ 241.939708 143.4
[M+H-H2O]+ 185.973810 128.9
[M+HCOO]- 247.974751 147.4
[M+CH3COO]- 261.990401 148.6
[M+Na-2H]- 223.951216 142.9
[M]+ 202.97600142 137.5
[M]- 202.97709858 137.5
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