CID 11651306

2-(6-amino-9h-purin-9-yl)acetic acid dihydrochloride

Structural Information

Molecular Formula
C7H7N5O2
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC(=O)O)N
InChI
InChI=1S/C7H7N5O2/c8-6-5-7(10-2-9-6)12(3-11-5)1-4(13)14/h2-3H,1H2,(H,13,14)(H2,8,9,10)
InChIKey
HHVNWGFYTKKIJO-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

135
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 138.1
[M+Na]+ 216.04919 149.2
[M-H]- 192.05269 136.9
[M+NH4]+ 211.09379 154.0
[M+K]+ 232.02313 146.0
[M+H-H2O]+ 176.05723 130.0
[M+HCOO]- 238.05817 158.6
[M+CH3COO]- 252.07382 182.0
[M+Na-2H]- 214.03464 145.2
[M]+ 193.05942 139.1
[M]- 193.06052 139.1
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