CID 255450

4244-47-7

Structural Information

Molecular Formula
C8H9N5O2
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCC(=O)O)N
InChI
InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)
InChIKey
QXAYJKFBMWMARF-UHFFFAOYSA-N
Compound name
3-(6-aminopurin-9-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

54
Patents

207.07562 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.08290 142.5
[M+Na]+ 230.06484 153.2
[M-H]- 206.06834 141.2
[M+NH4]+ 225.10944 157.9
[M+K]+ 246.03878 149.7
[M+H-H2O]+ 190.07288 134.2
[M+HCOO]- 252.07382 162.7
[M+CH3COO]- 266.08947 184.9
[M+Na-2H]- 228.05029 149.2
[M]+ 207.07507 143.9
[M]- 207.07617 143.9
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

patents stripe