CID 11817374

5-bromo-4-(trifluoromethyl)pyrimidin-2(1h)-one

Structural Information

Molecular Formula

C₅H₂BrF₃N₂O

SMILES

C1=NC(=O)NC(=C1Br)C(F)(F)F

InChI

InChI=1S/C5H2BrF3N2O/c6-2-1-10-4(12)11-3(2)5(7,8)9/h1H,(H,10,11,12)

InChIKey

MWZXTICAJCNCLC-UHFFFAOYSA-N

Compound name

5-bromo-6-(trifluoromethyl)-1H-pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 241.93027 Da
Monoisotopic Mass: 1.1
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]+	242.93755	149.1
[M+Na]+	264.91949	150.5
[M+NH4]+	259.96409	150.7
[M+K]+	280.89343	151.3
[M-H]-	240.92299	143.8
[M+Na-2H]-	262.90494	149.9
[M]+	241.92972	146.4
[M]-	241.93082	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe