CID 12814956

Tert-butyl 2-(6-chloro-9h-purin-9-yl)acetate

Structural Information

Molecular Formula
C11H13ClN4O2
SMILES
CC(C)(C)OC(=O)CN1C=NC2=C1N=CN=C2Cl
InChI
InChI=1S/C11H13ClN4O2/c1-11(2,3)18-7(17)4-16-6-15-8-9(12)13-5-14-10(8)16/h5-6H,4H2,1-3H3
InChIKey
RUOAUNKLMWOASM-UHFFFAOYSA-N
Compound name
tert-butyl 2-(6-chloropurin-9-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

268.0727 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.07998 159.6
[M+Na]+ 291.06192 171.3
[M-H]- 267.06542 159.7
[M+NH4]+ 286.10652 174.8
[M+K]+ 307.03586 167.3
[M+H-H2O]+ 251.06996 151.5
[M+HCOO]- 313.07090 173.3
[M+CH3COO]- 327.08655 194.7
[M+Na-2H]- 289.04737 165.7
[M]+ 268.07215 166.4
[M]- 268.07325 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe