CID 243570

1546-80-1

Structural Information

Molecular Formula

C₅H₃F₃N₂O

SMILES

C1=CN=C(NC1=O)C(F)(F)F

InChI

InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)

InChIKey

PDCVDVCPQWFGAX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 207
Patents: 164.01974 Da
Monoisotopic Mass: 0.7
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]+	165.02702	132.3
[M+Na]+	187.00896	141.8
[M+NH4]+	182.05356	137.0
[M+K]+	202.98290	137.7
[M-H]-	163.01246	127.6
[M+Na-2H]-	184.99441	136.7
[M]+	164.01919	131.9
[M]-	164.02029	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe