CID 135435162

Chembl52136

Structural Information

Molecular Formula
C10H5F3IN3O
SMILES
C1=C(C=C(C(=C1F)C2=C(C(=O)NC(=N2)N)I)F)F
InChI
InChI=1S/C10H5F3IN3O/c11-3-1-4(12)6(5(13)2-3)8-7(14)9(18)17-10(15)16-8/h1-2H,(H3,15,16,17,18)
InChIKey
RELJQGNTFUMWFL-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-(2,4,6-trifluorophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.94293 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.95021 157.8
[M+Na]+ 389.93215 163.2
[M-H]- 365.93565 151.0
[M+NH4]+ 384.97675 166.9
[M+K]+ 405.90609 162.8
[M+H-H2O]+ 349.94019 144.0
[M+HCOO]- 411.94113 171.7
[M+CH3COO]- 425.95678 204.3
[M+Na-2H]- 387.91760 148.8
[M]+ 366.94238 150.5
[M]- 366.94348 150.5
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.