CID 3011668

Chembl221520

Structural Information

Molecular Formula
C10H12ClN5O2
SMILES
CC(CN1C=NC2=C1N=C(N=C2Cl)N)OC(=O)C
InChI
InChI=1S/C10H12ClN5O2/c1-5(18-6(2)17)3-16-4-13-7-8(11)14-10(12)15-9(7)16/h4-5H,3H2,1-2H3,(H2,12,14,15)
InChIKey
OOXBNTPWXYVGNN-UHFFFAOYSA-N
Compound name
1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.06796 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07524 157.2
[M+Na]+ 292.05718 168.7
[M-H]- 268.06068 157.1
[M+NH4]+ 287.10178 171.9
[M+K]+ 308.03112 164.6
[M+H-H2O]+ 252.06522 149.0
[M+HCOO]- 314.06616 172.5
[M+CH3COO]- 328.08181 198.4
[M+Na-2H]- 290.04263 160.9
[M]+ 269.06741 162.6
[M]- 269.06851 162.6
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

No patent data available for this compound.