CID 135415616

Chembl152257

Structural Information

Molecular Formula
C12H9F2N5O
SMILES
C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C(F)F
InChI
InChI=1S/C12H9F2N5O/c13-9(14)6-2-1-3-7(4-6)17-12-18-10-8(11(20)19-12)15-5-16-10/h1-5,9H,(H3,15,16,17,18,19,20)
InChIKey
JRLITVMWEMTPRW-UHFFFAOYSA-N
Compound name
2-[3-(difluoromethyl)anilino]-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.0775 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08478 156.4
[M+Na]+ 300.06672 167.4
[M-H]- 276.07022 155.0
[M+NH4]+ 295.11132 168.3
[M+K]+ 316.04066 159.9
[M+H-H2O]+ 260.07476 145.5
[M+HCOO]- 322.07570 173.4
[M+CH3COO]- 336.09135 166.7
[M+Na-2H]- 298.05217 162.2
[M]+ 277.07695 153.0
[M]- 277.07805 153.0
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.