CID 470528

Chembl334129

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃OS

SMILES

COC1=CC=CC(=C1)CSC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C12H12ClN3OS/c1-17-9-4-2-3-8(5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)

InChIKey

UNDHAVDDZLESST-UHFFFAOYSA-N

Compound name

6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 281.03897 Da
Monoisotopic Mass: 3.1
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]+	282.046246	158.6
[M+Na]+	304.028188	168.9
[M-H]-	280.031694	162.8
[M+NH4]+	299.072793	173.2
[M+K]+	320.002128	162.5
[M+H-H2O]+	264.036230	150.9
[M+HCOO]-	326.037171	171.9
[M+CH3COO]-	340.052821	170.4
[M+Na-2H]-	302.013636	161.7
[M]+	281.03842142	162.9
[M]-	281.03951858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe