CID 136669060

7-carboxy-7-carbaguanine

Structural Information

Molecular Formula
C7H6N4O3
SMILES
C1=NC2=C(C1C(=O)O)C(=O)NC(=N2)N
InChI
InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1-2H,(H,13,14)(H3,8,10,11,12)
InChIKey
WUOUUTDOPPNBHW-UHFFFAOYSA-N
Compound name
2-amino-4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.04399 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.051266 137.4
[M+Na]+ 217.033208 148.1
[M-H]- 193.036714 136.3
[M+NH4]+ 212.077813 154.1
[M+K]+ 233.007148 144.5
[M+H-H2O]+ 177.041250 130.6
[M+HCOO]- 239.042191 156.7
[M+CH3COO]- 253.057841 179.6
[M+Na-2H]- 215.018656 142.5
[M]+ 194.04344142 135.8
[M]- 194.04453858 135.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.