CID 59764378

761440-16-8

Structural Information

Molecular Formula

C₁₃H₁₃Cl₂N₃O₂S

SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)Cl

InChI

InChI=1S/C13H13Cl2N3O2S/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12/h3-8H,1-2H3,(H,16,17,18)

InChIKey

WWVLDJAVSQZSKO-UHFFFAOYSA-N

Compound name

2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 370
Patents: 345.01056 Da
Monoisotopic Mass: 4.3
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]+	346.01784	176.3
[M+Na]+	367.99978	190.8
[M+NH4]+	363.04438	183.4
[M+K]+	383.97372	181.9
[M-H]-	344.00328	178.8
[M+Na-2H]-	365.98523	183.7
[M]+	345.01001	180.2
[M]-	345.01111	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe