CID 135415614

Chembl153866

Structural Information

Molecular Formula
C13H9Cl2F2N5O
SMILES
C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C(C(F)(F)Cl)Cl
InChI
InChI=1S/C13H9Cl2F2N5O/c14-9(13(15,16)17)6-2-1-3-7(4-6)20-12-21-10-8(11(23)22-12)18-5-19-10/h1-5,9H,(H3,18,19,20,21,22,23)
InChIKey
IKHHSQLCGHNGJW-UHFFFAOYSA-N
Compound name
2-[3-(1,2-dichloro-2,2-difluoroethyl)anilino]-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.01523 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02251 171.3
[M+Na]+ 382.00445 182.7
[M-H]- 358.00795 169.0
[M+NH4]+ 377.04905 181.2
[M+K]+ 397.97839 173.7
[M+H-H2O]+ 342.01249 161.1
[M+HCOO]- 404.01343 176.5
[M+CH3COO]- 418.02908 180.1
[M+Na-2H]- 379.98990 176.3
[M]+ 359.01468 170.9
[M]- 359.01578 170.9
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

No patent data available for this compound.