CID 57326438

9-boc-6-chloro-9h-purine

Structural Information

Molecular Formula
C10H11ClN4O2
SMILES
CC(C)(C)OC(=O)N1C=NC2=C1N=CN=C2Cl
InChI
InChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-14-6-7(11)12-4-13-8(6)15/h4-5H,1-3H3
InChIKey
MYJWAZOEDABXLW-UHFFFAOYSA-N
Compound name
tert-butyl 6-chloropurine-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

254.05705 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06433 153.1
[M+Na]+ 277.04627 166.8
[M+NH4]+ 272.09087 159.4
[M+K]+ 293.02021 163.6
[M-H]- 253.04977 151.6
[M+Na-2H]- 275.03172 158.5
[M]+ 254.05650 154.8
[M]- 254.05760 154.8
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