CID 236400

2-(9h-purin-9-yl)acetic acid

Structural Information

Molecular Formula
C7H6N4O2
SMILES
C1=C2C(=NC=N1)N(C=N2)CC(=O)O
InChI
InChI=1S/C7H6N4O2/c12-6(13)2-11-4-10-5-1-8-3-9-7(5)11/h1,3-4H,2H2,(H,12,13)
InChIKey
PPVLXVYICMYPNW-UHFFFAOYSA-N
Compound name
2-purin-9-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

178.04907 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.056346 133.9
[M+Na]+ 201.038288 145.0
[M-H]- 177.041794 132.7
[M+NH4]+ 196.082893 150.8
[M+K]+ 217.012228 142.2
[M+H-H2O]+ 161.046330 125.8
[M+HCOO]- 223.047271 154.0
[M+CH3COO]- 237.062921 146.9
[M+Na-2H]- 199.023736 142.2
[M]+ 178.04852142 136.2
[M]- 178.04961858 136.2
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