CID 135480655

Chembl298407

Structural Information

Molecular Formula
C10H6ClF2N3O
SMILES
C1=C(C=C(C=C1F)F)C2=C(C(=O)NC(=N2)N)Cl
InChI
InChI=1S/C10H6ClF2N3O/c11-7-8(15-10(14)16-9(7)17)4-1-5(12)3-6(13)2-4/h1-3H,(H3,14,15,16,17)
InChIKey
ZPQPPZMCIKFAGN-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-4-(3,5-difluorophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

257.01675 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.02403 149.9
[M+Na]+ 280.00597 162.8
[M-H]- 256.00947 150.8
[M+NH4]+ 275.05057 164.5
[M+K]+ 295.97991 155.4
[M+H-H2O]+ 240.01401 141.0
[M+HCOO]- 302.01495 165.5
[M+CH3COO]- 316.03060 193.5
[M+Na-2H]- 277.99142 153.7
[M]+ 257.01620 147.8
[M]- 257.01730 147.8
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.