CID 470530

Chembl340593

Structural Information

Molecular Formula

C₁₁H₉BrClN₃S

SMILES

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

InChI

InChI=1S/C11H9BrClN3S/c12-8-3-1-2-7(4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H2,14,15,16)

InChIKey

YHTIGIWCSZNCTK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 328.9389 Da
Monoisotopic Mass: 3.8
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]+	329.94618	149.8
[M+Na]+	351.92812	164.0
[M-H]-	327.93162	156.8
[M+NH4]+	346.97272	166.7
[M+K]+	367.90206	148.8
[M+H-H2O]+	311.93616	149.1
[M+HCOO]-	373.93710	161.6
[M+CH3COO]-	387.95275	164.0
[M+Na-2H]-	349.91357	155.6
[M]+	328.93835	171.1
[M]-	328.93945	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe