CID 45089293

130413-38-6

Structural Information

Molecular Formula
C7H7N5O2
SMILES
COC(=O)C1=NC(=C2C(=N1)N=CN2)N
InChI
InChI=1S/C7H7N5O2/c1-14-7(13)6-11-4(8)3-5(12-6)10-2-9-3/h2H,1H3,(H3,8,9,10,11,12)
InChIKey
GCOKIACILXQMEF-UHFFFAOYSA-N
Compound name
methyl 6-amino-7H-purine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.05997 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.067246 138.4
[M+Na]+ 216.049188 149.6
[M-H]- 192.052694 137.3
[M+NH4]+ 211.093793 154.5
[M+K]+ 232.023128 146.4
[M+H-H2O]+ 176.057230 130.3
[M+HCOO]- 238.058171 159.0
[M+CH3COO]- 252.073821 181.3
[M+Na-2H]- 214.034636 145.6
[M]+ 193.05942142 139.4
[M]- 193.06051858 139.4
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.