CID 135402777

Thio-dabo 5y

Structural Information

Molecular Formula

C₁₂H₁₀F₂N₂OS

SMILES

CSC1=NC(=CC(=O)N1)CC2=C(C=CC=C2F)F

InChI

InChI=1S/C12H10F2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)

InChIKey

NHESDAKFXMABDL-UHFFFAOYSA-N

Compound name

4-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 268.0482 Da
Monoisotopic Mass: 2.4
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]+	269.05548	153.5
[M+Na]+	291.03742	164.9
[M-H]-	267.04092	154.6
[M+NH4]+	286.08202	167.8
[M+K]+	307.01136	158.0
[M+H-H2O]+	251.04546	144.0
[M+HCOO]-	313.04640	167.6
[M+CH3COO]-	327.06205	193.8
[M+Na-2H]-	289.02287	155.0
[M]+	268.04765	153.4
[M]-	268.04875	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe