CID 177919

151331-80-5

Structural Information

Molecular Formula

C₁₃H₁₆N₄O₄S

SMILES

CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC

InChI

InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17)

InChIKey

AFOZBVKCZXHDER-UHFFFAOYSA-N

Compound name

N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 0
Patents: 324.08923 Da
Monoisotopic Mass: 2.1
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]+	325.096506	172.8
[M+Na]+	347.078448	182.2
[M-H]-	323.081954	176.3
[M+NH4]+	342.123053	183.2
[M+K]+	363.052388	178.0
[M+H-H2O]+	307.086490	163.5
[M+HCOO]-	369.087431	189.0
[M+CH3COO]-	383.103081	206.6
[M+Na-2H]-	345.063896	178.0
[M]+	324.08868142	179.0
[M]-	324.08977858	179.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.