CID 24904024

Ethyl 2-chloro-9h-purine-8-carboxylate

Structural Information

Molecular Formula
C8H7ClN4O2
SMILES
CCOC(=O)C1=NC2=NC(=NC=C2N1)Cl
InChI
InChI=1S/C8H7ClN4O2/c1-2-15-7(14)6-11-4-3-10-8(9)13-5(4)12-6/h3H,2H2,1H3,(H,10,11,12,13)
InChIKey
VHQSLOGSXNASGZ-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-7H-purine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.02576 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.033036 143.8
[M+Na]+ 249.014978 156.0
[M-H]- 225.018484 142.5
[M+NH4]+ 244.059583 159.9
[M+K]+ 264.988918 151.4
[M+H-H2O]+ 209.023020 136.0
[M+HCOO]- 271.023961 158.8
[M+CH3COO]- 285.039611 156.3
[M+Na-2H]- 247.000426 150.3
[M]+ 226.02521142 148.4
[M]- 226.02630858 148.4
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

No patent data available for this compound.