CID 135731675

2-(2-amino-6-oxo-6,9-dihydro-1h-purin-9-yl)acetic acid

Structural Information

Molecular Formula
C7H7N5O3
SMILES
C1=NC2=C(N1CC(=O)O)N=C(NC2=O)N
InChI
InChI=1S/C7H7N5O3/c8-7-10-5-4(6(15)11-7)9-2-12(5)1-3(13)14/h2H,1H2,(H,13,14)(H3,8,10,11,15)
InChIKey
PJFWBSLAJQMJJS-UHFFFAOYSA-N
Compound name
2-(2-amino-6-oxo-1H-purin-9-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

145
Patents

209.05489 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.06217 141.4
[M+Na]+ 232.04411 153.1
[M-H]- 208.04761 139.3
[M+NH4]+ 227.08871 156.2
[M+K]+ 248.01805 149.0
[M+H-H2O]+ 192.05215 133.8
[M+HCOO]- 254.05309 160.8
[M+CH3COO]- 268.06874 182.5
[M+Na-2H]- 230.02956 147.3
[M]+ 209.05434 141.7
[M]- 209.05544 141.7
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