CID 1240105

136547-17-6

Structural Information

Molecular Formula

C₅H₃F₃N₂S

SMILES

C1=C(NC(=S)N=C1)C(F)(F)F

InChI

InChI=1S/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)

InChIKey

HDGJASCXBNRLGA-UHFFFAOYSA-N

Compound name

6-(trifluoromethyl)-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 134
Patents: 179.9969 Da
Monoisotopic Mass: 0.8
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]+	181.00418	128.0
[M+Na]+	202.98612	138.9
[M-H]-	178.98962	124.5
[M+NH4]+	198.03072	145.5
[M+K]+	218.96006	134.2
[M+H-H2O]+	162.99416	119.6
[M+HCOO]-	224.99510	140.0
[M+CH3COO]-	239.01075	174.1
[M+Na-2H]-	200.97157	132.5
[M]+	179.99635	123.4
[M]-	179.99745	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe