CID 24904020

2-chloro-9h-purine-8-carboxylic acid

Structural Information

Molecular Formula
C6H3ClN4O2
SMILES
C1=C2C(=NC(=N1)Cl)N=C(N2)C(=O)O
InChI
InChI=1S/C6H3ClN4O2/c7-6-8-1-2-3(11-6)10-4(9-2)5(12)13/h1H,(H,12,13)(H,8,9,10,11)
InChIKey
URNYXEPNLKJELC-UHFFFAOYSA-N
Compound name
2-chloro-7H-purine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

197.99445 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.00173 134.9
[M+Na]+ 220.98367 147.5
[M-H]- 196.98717 132.6
[M+NH4]+ 216.02827 151.3
[M+K]+ 236.95761 142.5
[M+H-H2O]+ 180.99171 127.8
[M+HCOO]- 242.99265 149.1
[M+CH3COO]- 257.00830 147.6
[M+Na-2H]- 218.96912 142.0
[M]+ 197.99390 137.1
[M]- 197.99500 137.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe