CID 470513

Chembl127496

Structural Information

Molecular Formula

C₁₁H₉BrClN₃OS

SMILES

C1=CC(=CC(=C1)Br)CS(=O)C2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C11H9BrClN3OS/c12-8-3-1-2-7(4-8)6-18(17)11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H2,14,15,16)

InChIKey

VERBVDKGZLOZQD-UHFFFAOYSA-N

Compound name

2-[(3-bromophenyl)methylsulfinyl]-6-chloropyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 344.9338 Da
Monoisotopic Mass: 2.6
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]+	345.94108	152.2
[M+Na]+	367.92302	166.0
[M-H]-	343.92652	159.2
[M+NH4]+	362.96762	168.2
[M+K]+	383.89696	151.2
[M+H-H2O]+	327.93106	151.5
[M+HCOO]-	389.93200	163.3
[M+CH3COO]-	403.94765	166.1
[M+Na-2H]-	365.90847	157.1
[M]+	344.93325	173.6
[M]-	344.93435	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe