CID 135480657

Chembl55669

Structural Information

Molecular Formula
C10H6F2IN3O
SMILES
C1=C(C=C(C=C1F)F)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C10H6F2IN3O/c11-5-1-4(2-6(12)3-5)8-7(13)9(17)16-10(14)15-8/h1-3H,(H3,14,15,16,17)
InChIKey
ZKPLHALDDUBAPZ-UHFFFAOYSA-N
Compound name
2-amino-4-(3,5-difluorophenyl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

348.95236 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.95964 156.0
[M+Na]+ 371.94158 160.5
[M-H]- 347.94508 150.0
[M+NH4]+ 366.98618 165.5
[M+K]+ 387.91552 160.5
[M+H-H2O]+ 331.94962 142.9
[M+HCOO]- 393.95056 170.9
[M+CH3COO]- 407.96621 200.5
[M+Na-2H]- 369.92703 148.1
[M]+ 348.95181 149.4
[M]- 348.95291 149.4
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.