CID 5287914

6-chloro-2-fluoropurine

Structural Information

Molecular Formula
C5H2ClFN4
SMILES
C1=NC2=C(N1)C(=NC(=N2)F)Cl
InChI
InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
InChIKey
UNRIYCIDCQDGQE-UHFFFAOYSA-N
Compound name
6-chloro-2-fluoro-7H-purine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

630
Patents

171.99521 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.00249 127.0
[M+Na]+ 194.98443 140.8
[M-H]- 170.98793 124.4
[M+NH4]+ 190.02903 145.4
[M+K]+ 210.95837 135.4
[M+H-H2O]+ 154.99247 118.7
[M+HCOO]- 216.99341 142.3
[M+CH3COO]- 231.00906 140.5
[M+Na-2H]- 192.96988 135.6
[M]+ 171.99466 128.1
[M]- 171.99576 128.1
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