CID 492832

Schembl6642210

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄S

SMILES

CC(C)(C1=CC=CC=N1)SC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C12H13ClN4S/c1-12(2,8-5-3-4-6-15-8)18-11-16-9(13)7-10(14)17-11/h3-7H,1-2H3,(H2,14,16,17)

InChIKey

LVPUYQNGJWIYIM-UHFFFAOYSA-N

Compound name

6-chloro-2-(2-pyridin-2-ylpropan-2-ylsulfanyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 280.05493 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]+	281.062206	161.4
[M+Na]+	303.044148	171.4
[M-H]-	279.047654	164.1
[M+NH4]+	298.088753	174.5
[M+K]+	319.018088	164.6
[M+H-H2O]+	263.052190	153.3
[M+HCOO]-	325.053131	171.5
[M+CH3COO]-	339.068781	198.4
[M+Na-2H]-	301.029596	165.7
[M]+	280.05438142	163.8
[M]-	280.05547858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe