CID 135402819

Thio-dabo 8g

Structural Information

Molecular Formula

C₁₄H₁₆N₂OS

SMILES

CC1=CC(=CC=C1)CC2=C(C(=O)NC(=N2)SC)C

InChI

InChI=1S/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)

InChIKey

CATYGKYAPPFAPY-UHFFFAOYSA-N

Compound name

5-methyl-4-[(3-methylphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 260.09833 Da
Monoisotopic Mass: 2.9
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]+	261.10561	157.4
[M+Na]+	283.08755	168.0
[M-H]-	259.09105	161.1
[M+NH4]+	278.13215	172.2
[M+K]+	299.06149	161.6
[M+H-H2O]+	243.09559	149.6
[M+HCOO]-	305.09653	173.0
[M+CH3COO]-	319.11218	194.4
[M+Na-2H]-	281.07300	159.1
[M]+	260.09778	160.1
[M]-	260.09888	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe