CID 233890

6-(trifluoromethyl)uracil

Structural Information

Molecular Formula

C₅H₃F₃N₂O₂

SMILES

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

InChI

InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)

InChIKey

IROWWTVZNHKLLE-UHFFFAOYSA-N

Compound name

6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 192
Patents: 180.01466 Da
Monoisotopic Mass: -0.3
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]+	181.02194	128.8
[M+Na]+	203.00388	140.1
[M-H]-	179.00738	124.1
[M+NH4]+	198.04848	145.1
[M+K]+	218.97782	135.8
[M+H-H2O]+	163.01192	120.5
[M+HCOO]-	225.01286	145.0
[M+CH3COO]-	239.02851	172.1
[M+Na-2H]-	200.98933	135.5
[M]+	180.01411	122.6
[M]-	180.01521	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe