CID 135402738

Thio-dabo 3k

Structural Information

Molecular Formula

C₁₃H₁₂F₂N₂OS

SMILES

CC(C1=CC(=O)NC(=N1)SC)C2=C(C=CC=C2F)F

InChI

InChI=1S/C13H12F2N2OS/c1-7(12-8(14)4-3-5-9(12)15)10-6-11(18)17-13(16-10)19-2/h3-7H,1-2H3,(H,16,17,18)

InChIKey

JWDXPGJOYVEABS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 282.06384 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]+	283.07112	157.7
[M+Na]+	305.05306	168.4
[M-H]-	281.05656	158.7
[M+NH4]+	300.09766	171.3
[M+K]+	321.02700	161.8
[M+H-H2O]+	265.06110	148.2
[M+HCOO]-	327.06204	170.4
[M+CH3COO]-	341.07769	197.7
[M+Na-2H]-	303.03851	157.7
[M]+	282.06329	157.4
[M]-	282.06439	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe