CID 135480620

1583-00-2

Structural Information

Molecular Formula

C₅H₃BrF₃N₃O

SMILES

C1(=C(N=C(NC1=O)N)C(F)(F)F)Br

InChI

InChI=1S/C5H3BrF3N3O/c6-1-2(5(7,8)9)11-4(10)12-3(1)13/h(H3,10,11,12,13)

InChIKey

KDUMWKVFLDBWKA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 256.94116 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]+	257.94844	142.3
[M+Na]+	279.93038	156.4
[M-H]-	255.93388	141.6
[M+NH4]+	274.97498	159.6
[M+K]+	295.90432	143.3
[M+H-H2O]+	239.93842	139.3
[M+HCOO]-	301.93936	157.7
[M+CH3COO]-	315.95501	189.1
[M+Na-2H]-	277.91583	148.8
[M]+	256.94061	154.6
[M]-	256.94171	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe