CID 2363746

85811-56-9

Structural Information

Molecular Formula

C₁₃H₉ClN₂OS

SMILES

C1=CC=C(C=C1)C2=CSC3=NC(=CC(=O)N23)CCl

InChI

InChI=1S/C13H9ClN2OS/c14-7-10-6-12(17)16-11(8-18-13(16)15-10)9-4-2-1-3-5-9/h1-6,8H,7H2

InChIKey

HWABSWUKDMJGDF-UHFFFAOYSA-N

Compound name

7-(chloromethyl)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 10
Patents: 276.01242 Da
Monoisotopic Mass: 2.2
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]+	277.01970	156.9
[M+Na]+	299.00164	170.9
[M-H]-	275.00514	163.5
[M+NH4]+	294.04624	175.4
[M+K]+	314.97558	164.0
[M+H-H2O]+	259.00968	150.2
[M+HCOO]-	321.01062	172.0
[M+CH3COO]-	335.02627	170.7
[M+Na-2H]-	296.98709	161.0
[M]+	276.01187	164.1
[M]-	276.01297	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe