CID 6141615

Methyl 9h-purine-6-carboxylate

Structural Information

Molecular Formula
C7H6N4O2
SMILES
COC(=O)C1=C2C(=NC=N1)N=CN2
InChI
InChI=1S/C7H6N4O2/c1-13-7(12)5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H,8,9,10,11)
InChIKey
HILMMWCZVHCJNL-UHFFFAOYSA-N
Compound name
methyl 7H-purine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

178.04907 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.056346 134.2
[M+Na]+ 201.038288 145.4
[M-H]- 177.041794 133.1
[M+NH4]+ 196.082893 151.2
[M+K]+ 217.012228 142.6
[M+H-H2O]+ 161.046330 126.1
[M+HCOO]- 223.047271 154.3
[M+CH3COO]- 237.062921 147.3
[M+Na-2H]- 199.023736 142.5
[M]+ 178.04852142 136.4
[M]- 178.04961858 136.4
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