CID 1485918

95095-71-9

Structural Information

Molecular Formula

C₅H₅F₃N₄O

SMILES

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

InChI

InChI=1S/C5H5F3N4O/c6-5(7,8)2-1-3(13)12(10)4(9)11-2/h1H,10H2,(H2,9,11)

InChIKey

RXJGGWLLRAKHDL-UHFFFAOYSA-N

Compound name

2,3-diamino-6-(trifluoromethyl)pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 194.04155 Da
Monoisotopic Mass: -1.0
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]+	195.048826	134.8
[M+Na]+	217.030768	146.0
[M-H]-	193.034274	132.3
[M+NH4]+	212.075373	151.1
[M+K]+	233.004708	142.7
[M+H-H2O]+	177.038810	125.6
[M+HCOO]-	239.039751	154.4
[M+CH3COO]-	253.055401	185.9
[M+Na-2H]-	215.016216	140.3
[M]+	194.04100142	128.5
[M]-	194.04209858	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe