CID 12471426

3884-32-0

Structural Information

Molecular Formula

C₁₀H₈ClNS

SMILES

CC1=CC=C(C=C1)C2=CSC(=N2)Cl

InChI

InChI=1S/C10H8ClNS/c1-7-2-4-8(5-3-7)9-6-13-10(11)12-9/h2-6H,1H3

InChIKey

ILSSCCSGGFYZNM-UHFFFAOYSA-N

Compound name

2-chloro-4-(4-methylphenyl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 209.00659 Da
Monoisotopic Mass: 3.9
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	140.9
[M+Na]+	231.995808	152.6
[M-H]-	207.999314	147.5
[M+NH4]+	227.040413	162.3
[M+K]+	247.969748	147.4
[M+H-H2O]+	192.003850	135.3
[M+HCOO]-	254.004791	156.5
[M+CH3COO]-	268.020441	155.4
[M+Na-2H]-	229.981256	143.2
[M]+	209.00604142	145.0
[M]-	209.00713858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe