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]+ 179.05635 134.2
[M+Na]+ 201.03829 145.4
[M-H]- 177.04179 133.1
[M+NH4]+ 196.08289 151.2
[M+K]+ 217.01223 142.6
[M+H-H2O]+ 161.04633 126.1
[M+HCOO]- 223.04727 154.3
[M+CH3COO]- 237.06292 147.3
[M+Na-2H]- 199.02374 142.5
[M]+ 178.04852 136.4
[M]- 178.04962 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