CID 470502

Chembl125179

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂S

SMILES

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

InChI

InChI=1S/C15H11ClN2S/c16-14-7-8-17-15(18-14)19-10-11-5-6-12-3-1-2-4-13(12)9-11/h1-9H,10H2

InChIKey

VGCGSEDTQNWNGB-UHFFFAOYSA-N

Compound name

4-chloro-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 286.03314 Da
Monoisotopic Mass: 4.8
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]+	287.04042	159.3
[M+Na]+	309.02236	170.1
[M-H]-	285.02586	164.3
[M+NH4]+	304.06696	175.0
[M+K]+	324.99630	162.6
[M+H-H2O]+	269.03040	151.3
[M+HCOO]-	331.03134	171.0
[M+CH3COO]-	345.04699	171.1
[M+Na-2H]-	307.00781	165.3
[M]+	286.03259	163.5
[M]-	286.03369	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe