CID 470489

Chembl332084

Structural Information

Molecular Formula

C₁₅H₁₀Cl₂N₂S

SMILES

C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=CC(=N3)Cl)Cl

InChI

InChI=1S/C15H10Cl2N2S/c16-13-8-14(17)19-15(18-13)20-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2

InChIKey

JSHGSMJLIWPONH-UHFFFAOYSA-N

Compound name

4,6-dichloro-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 319.99417 Da
Monoisotopic Mass: 5.7
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]+	321.00145	164.5
[M+Na]+	342.98339	176.2
[M-H]-	318.98689	169.0
[M+NH4]+	338.02799	179.4
[M+K]+	358.95733	168.0
[M+H-H2O]+	302.99143	157.0
[M+HCOO]-	364.99237	171.0
[M+CH3COO]-	379.00802	175.8
[M+Na-2H]-	340.96884	169.0
[M]+	319.99362	170.1
[M]-	319.99472	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe