CID 135480625

Chembl53789

Structural Information

Molecular Formula
C10H7FIN3O
SMILES
C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)I)F
InChI
InChI=1S/C10H7FIN3O/c11-6-4-2-1-3-5(6)8-7(12)9(16)15-10(13)14-8/h1-4H,(H3,13,14,15,16)
InChIKey
UJOZREWWJGVFCU-UHFFFAOYSA-N
Compound name
2-amino-4-(2-fluorophenyl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

330.9618 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.96908 154.2
[M+Na]+ 353.95102 157.8
[M-H]- 329.95452 149.2
[M+NH4]+ 348.99562 164.2
[M+K]+ 369.92496 158.2
[M+H-H2O]+ 313.95906 141.8
[M+HCOO]- 375.96000 170.1
[M+CH3COO]- 389.97565 196.7
[M+Na-2H]- 351.93647 147.5
[M]+ 330.96125 148.2
[M]- 330.96235 148.2
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