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]+ 227.03304 143.8
[M+Na]+ 249.01498 156.0
[M-H]- 225.01848 142.5
[M+NH4]+ 244.05958 159.9
[M+K]+ 264.98892 151.4
[M+H-H2O]+ 209.02302 136.0
[M+HCOO]- 271.02396 158.8
[M+CH3COO]- 285.03961 156.3
[M+Na-2H]- 247.00043 150.3
[M]+ 226.02521 148.4
[M]- 226.02631 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.