CID 131589968

1446407-09-5

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 139.2
[M+Na]+ 234.99932 151.9
[M-H]- 211.00282 138.1
[M+NH4]+ 230.04392 155.9
[M+K]+ 250.97326 147.5
[M+H-H2O]+ 195.00736 131.6
[M+HCOO]- 257.00830 154.6
[M+CH3COO]- 271.02395 152.2
[M+Na-2H]- 232.98477 146.3
[M]+ 212.00955 143.5
[M]- 212.01065 143.5
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.