CID 135480652

Chembl54090

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
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

patents stripe