CID 131589968

Methyl 2-chloro-7h-purine-6-carboxylate

Structural Information

Molecular Formula
C7H5ClN4O2
SMILES
COC(=O)C1=C2C(=NC(=N1)Cl)N=CN2
InChI
InChI=1S/C7H5ClN4O2/c1-14-6(13)4-3-5(10-2-9-3)12-7(8)11-4/h2H,1H3,(H,9,10,11,12)
InChIKey
KPEHEAHBVNPBEC-UHFFFAOYSA-N
Compound name
methyl 2-chloro-7H-purine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0101 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.01738 139.5
[M+Na]+ 234.99932 153.5
[M+NH4]+ 230.04392 146.0
[M+K]+ 250.97326 150.1
[M-H]- 211.00282 138.1
[M+Na-2H]- 232.98477 145.0
[M]+ 212.00955 141.1
[M]- 212.01065 141.1
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.