CID 135418580

1513-69-5

Structural Information

Molecular Formula

C₅H₄F₃N₃O

SMILES

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

InChI

InChI=1S/C5H4F3N3O/c6-5(7,8)2-1-3(12)11-4(9)10-2/h1H,(H3,9,10,11,12)

InChIKey

ZEPSVMLZBXDPGU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 118
Patents: 179.03064 Da
Monoisotopic Mass: -0.4
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]+	180.037916	130.7
[M+Na]+	202.019858	141.3
[M-H]-	178.023364	126.9
[M+NH4]+	197.064463	147.2
[M+K]+	217.993798	137.6
[M+H-H2O]+	162.027900	121.9
[M+HCOO]-	224.028841	148.4
[M+CH3COO]-	238.044491	177.7
[M+Na-2H]-	200.005306	137.2
[M]+	179.03009142	123.9
[M]-	179.03118858	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe