CID 18619270

353292-92-9

Structural Information

Molecular Formula

C₁₂H₇ClF₄N₂O₂S

SMILES

CN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2F)Cl)S)C(F)(F)F

InChI

InChI=1S/C12H7ClF4N2O2S/c1-18-9(12(15,16)17)4-10(20)19(11(18)21)7-3-8(22)5(13)2-6(7)14/h2-4,22H,1H3

InChIKey

ZPRGFMFNRURQDU-UHFFFAOYSA-N

Compound name

3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 353.9853 Da
Monoisotopic Mass: 2.7
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]+	354.992576	166.5
[M+Na]+	376.974518	181.6
[M-H]-	352.978024	167.5
[M+NH4]+	372.019123	179.4
[M+K]+	392.948458	174.0
[M+H-H2O]+	336.982560	156.3
[M+HCOO]-	398.983501	173.9
[M+CH3COO]-	412.999151	210.3
[M+Na-2H]-	374.959966	165.8
[M]+	353.98475142	169.2
[M]-	353.98584858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe