CID 95752

6265-91-4

Structural Information

Molecular Formula

C₁₃H₈ClNS

SMILES

C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C13H8ClNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

InChIKey

GEYFXQNOTPBYPC-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 81
Patents: 245.00659 Da
Monoisotopic Mass: 4.9
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]+	246.013866	149.4
[M+Na]+	267.995808	162.5
[M-H]-	243.999314	157.0
[M+NH4]+	263.040413	170.4
[M+K]+	283.969748	155.7
[M+H-H2O]+	228.003850	143.5
[M+HCOO]-	290.004791	165.4
[M+CH3COO]-	304.020441	163.8
[M+Na-2H]-	265.981256	154.2
[M]+	245.00604142	155.1
[M]-	245.00713858	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe