CID 44580882

Chembl523061

Structural Information

Molecular Formula

C₁₃H₁₃N₃OS

SMILES

CC1=C(N=C(N=C1N)SC)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H13N3OS/c1-8-10(15-13(18-2)16-12(8)14)11(17)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,14,15,16)

InChIKey

HOYRYYGERKXCBM-UHFFFAOYSA-N

Compound name

(6-amino-5-methyl-2-methylsulfanylpyrimidin-4-yl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 259.07794 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]+	260.085216	157.3
[M+Na]+	282.067158	166.7
[M-H]-	258.070664	161.7
[M+NH4]+	277.111763	171.8
[M+K]+	298.041098	161.4
[M+H-H2O]+	242.075200	149.0
[M+HCOO]-	304.076141	174.0
[M+CH3COO]-	318.091791	197.8
[M+Na-2H]-	280.052606	159.2
[M]+	259.07739142	158.8
[M]-	259.07848858	158.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.