CID 135429686

2-chloro-3-(6-oxo-1h-purin-9-yl)propanoic acid

Structural Information

Molecular Formula
C8H7ClN4O3
SMILES
C1=NC2=C(C(=O)N1)N=CN2CC(C(=O)O)Cl
InChI
InChI=1S/C8H7ClN4O3/c9-4(8(15)16)1-13-3-12-5-6(13)10-2-11-7(5)14/h2-4H,1H2,(H,15,16)(H,10,11,14)
InChIKey
HXGQCEDCMHGXAE-UHFFFAOYSA-N
Compound name
2-chloro-3-(6-oxo-1H-purin-9-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.02066 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02794 145.5
[M+Na]+ 265.00988 157.0
[M-H]- 241.01338 143.2
[M+NH4]+ 260.05448 160.0
[M+K]+ 280.98382 152.1
[M+H-H2O]+ 225.01792 138.2
[M+HCOO]- 287.01886 158.4
[M+CH3COO]- 301.03451 184.2
[M+Na-2H]- 262.99533 150.6
[M]+ 242.02011 148.6
[M]- 242.02121 148.6
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

No patent data available for this compound.