CID 135435161

Chembl55562

Structural Information

Molecular Formula

C₁₀H₅BrF₃N₃O

SMILES

C1=C(C=C(C(=C1F)C2=C(C(=O)NC(=N2)N)Br)F)F

InChI

InChI=1S/C10H5BrF3N3O/c11-7-8(16-10(15)17-9(7)18)6-4(13)1-3(12)2-5(6)14/h1-2H,(H3,15,16,17,18)

InChIKey

GOHRPAGBNNVHRD-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-(2,4,6-trifluorophenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 318.95682 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.964096	158.7
[M+Na]+	341.946038	173.8
[M-H]-	317.949544	161.4
[M+NH4]+	336.990643	173.8
[M+K]+	357.919978	159.1
[M+H-H2O]+	301.954080	154.4
[M+HCOO]-	363.955021	175.3
[M+CH3COO]-	377.970671	202.9
[M+Na-2H]-	339.931486	162.3
[M]+	318.95627142	172.3
[M]-	318.95736858	172.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.