CID 44580907

Chembl452948

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₃S

SMILES

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

InChI

InChI=1S/C13H13N3O3S/c1-8-10(11(17)9-6-4-3-5-7-9)15-13(16-12(8)14)20(2,18)19/h3-7H,1-2H3,(H2,14,15,16)

InChIKey

KTKLAJUVKKJULP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 291.06775 Da
Monoisotopic Mass: 1.5
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]+	292.075026	164.5
[M+Na]+	314.056968	174.1
[M-H]-	290.060474	169.0
[M+NH4]+	309.101573	177.3
[M+K]+	330.030908	169.3
[M+H-H2O]+	274.065010	156.3
[M+HCOO]-	336.065951	180.3
[M+CH3COO]-	350.081601	201.1
[M+Na-2H]-	312.042416	167.4
[M]+	291.06720142	166.8
[M]-	291.06829858	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.