CID 5464566

1h-purine-6-carboxylic acid

Structural Information

Molecular Formula
C6H4N4O2
SMILES
C1=NC2=NC=NC(=C2N1)C(=O)O
InChI
InChI=1S/C6H4N4O2/c11-6(12)4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,11,12)(H,7,8,9,10)
InChIKey
CIEQXUBLKKQRIS-UHFFFAOYSA-N
Compound name
7H-purine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

164.03343 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.040706 130.1
[M+Na]+ 187.022648 141.2
[M-H]- 163.026154 127.7
[M+NH4]+ 182.067253 146.8
[M+K]+ 202.996588 137.7
[M+H-H2O]+ 147.030690 122.4
[M+HCOO]- 209.031631 149.0
[M+CH3COO]- 223.047281 142.8
[M+Na-2H]- 185.008096 138.4
[M]+ 164.03288142 130.2
[M]- 164.03397858 130.2
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