CID 4192833

149376-70-5

Structural Information

Molecular Formula
C7H6ClN5O2
SMILES
C1=NC2=C(N1CC(=O)O)N=C(N=C2Cl)N
InChI
InChI=1S/C7H6ClN5O2/c8-5-4-6(12-7(9)11-5)13(2-10-4)1-3(14)15/h2H,1H2,(H,14,15)(H2,9,11,12)
InChIKey
LRZBBTTUKFVUMZ-UHFFFAOYSA-N
Compound name
2-(2-amino-6-chloropurin-9-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

107
Patents

227.021 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.02828 143.8
[M+Na]+ 250.01022 156.4
[M-H]- 226.01372 142.6
[M+NH4]+ 245.05482 159.4
[M+K]+ 265.98416 151.6
[M+H-H2O]+ 210.01826 136.2
[M+HCOO]- 272.01920 159.6
[M+CH3COO]- 286.03485 187.0
[M+Na-2H]- 247.99567 149.7
[M]+ 227.02045 146.9
[M]- 227.02155 146.9
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