CID 99983450

1706456-86-1

Structural Information

Molecular Formula

C₅H₄F₂N₂O₂

SMILES

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

InChI

InChI=1S/C5H4F2N2O2/c6-4(7)2-1-3(10)9-5(11)8-2/h1,4H,(H2,8,9,10,11)

InChIKey

JUGVZFBXORDQBK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 162.02408 Da
Monoisotopic Mass: -0.5
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]+	163.031356	125.1
[M+Na]+	185.013298	135.6
[M-H]-	161.016804	121.6
[M+NH4]+	180.057903	142.0
[M+K]+	200.987238	131.9
[M+H-H2O]+	145.021340	117.3
[M+HCOO]-	207.022281	143.0
[M+CH3COO]-	221.037931	170.5
[M+Na-2H]-	182.998746	130.6
[M]+	162.02353142	120.2
[M]-	162.02462858	120.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe