CID 135402815

Thio-dabo 8a

Structural Information

Molecular Formula

C₁₃H₁₄N₂OS

SMILES

CC1=C(N=C(NC1=O)SC)CC2=CC=CC=C2

InChI

InChI=1S/C13H14N2OS/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)

InChIKey

SZLFFNOCIWFGMN-UHFFFAOYSA-N

Compound name

4-benzyl-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 246.08269 Da
Monoisotopic Mass: 2.5
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]+	247.08997	153.1
[M+Na]+	269.07191	163.3
[M-H]-	245.07541	156.6
[M+NH4]+	264.11651	168.2
[M+K]+	285.04585	157.1
[M+H-H2O]+	229.07995	145.3
[M+HCOO]-	291.08089	169.1
[M+CH3COO]-	305.09654	190.2
[M+Na-2H]-	267.05736	156.0
[M]+	246.08214	155.1
[M]-	246.08324	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe