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]+ 194.06725 138.4
[M+Na]+ 216.04919 149.6
[M-H]- 192.05269 137.3
[M+NH4]+ 211.09379 154.5
[M+K]+ 232.02313 146.4
[M+H-H2O]+ 176.05723 130.3
[M+HCOO]- 238.05817 159.0
[M+CH3COO]- 252.07382 181.3
[M+Na-2H]- 214.03464 145.6
[M]+ 193.05942 139.4
[M]- 193.06052 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.