CID 414634

6-chloro-9-isopropyl-9h-purine

Structural Information

Molecular Formula
C8H9ClN4
SMILES
CC(C)N1C=NC2=C1N=CN=C2Cl
InChI
InChI=1S/C8H9ClN4/c1-5(2)13-4-12-6-7(9)10-3-11-8(6)13/h3-5H,1-2H3
InChIKey
RZIIMNOJHLWYNA-UHFFFAOYSA-N
Compound name
6-chloro-9-propan-2-ylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

196.05157 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05885 138.7
[M+Na]+ 219.04079 151.3
[M-H]- 195.04429 138.5
[M+NH4]+ 214.08539 156.8
[M+K]+ 235.01473 147.0
[M+H-H2O]+ 179.04883 130.6
[M+HCOO]- 241.04977 154.5
[M+CH3COO]- 255.06542 152.0
[M+Na-2H]- 217.02624 145.5
[M]+ 196.05102 143.1
[M]- 196.05212 143.1
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