CID 470534

Chembl124011

Structural Information

Molecular Formula

C₁₁H₈Br₂ClN₃S

SMILES

C1=C(C=C(C=C1Br)Br)CSC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C11H8Br2ClN3S/c12-7-1-6(2-8(13)3-7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H2,15,16,17)

InChIKey

KJNLNZAGIIYEGD-UHFFFAOYSA-N

Compound name

6-chloro-2-[(3,5-dibromophenyl)methylsulfanyl]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 406.84943 Da
Monoisotopic Mass: 4.5
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]+	407.85671	142.7
[M+Na]+	429.83865	156.2
[M-H]-	405.84215	150.3
[M+NH4]+	424.88325	158.0
[M+K]+	445.81259	137.4
[M+H-H2O]+	389.84669	150.6
[M+HCOO]-	451.84763	151.1
[M+CH3COO]-	465.86328	156.5
[M+Na-2H]-	427.82410	148.9
[M]+	406.84888	179.3
[M]-	406.84998	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe