CID 22557361

65385-00-4

Structural Information

Molecular Formula

C₁₀H₈ClNS

SMILES

C1=CC=C(C=C1)C2=CSC(=N2)CCl

InChI

InChI=1S/C10H8ClNS/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6H2

InChIKey

AJRPYRKMJVWZDT-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-4-phenyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 209.00659 Da
Monoisotopic Mass: 3.0
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]+	210.013866	141.2
[M+Na]+	231.995808	152.0
[M-H]-	207.999314	147.4
[M+NH4]+	227.040413	162.3
[M+K]+	247.969748	146.8
[M+H-H2O]+	192.003850	135.3
[M+HCOO]-	254.004791	156.8
[M+CH3COO]-	268.020441	155.3
[M+Na-2H]-	229.981256	144.1
[M]+	209.00604142	144.8
[M]-	209.00713858	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe