CID 345180

952-16-9

Structural Information

Molecular Formula

C₁₃H₈ClNS

SMILES

C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl

InChI

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

InChIKey

SVTDXKPYBJXBJR-UHFFFAOYSA-N

Compound name

5-chloro-2-phenyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
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]+	246.01387	149.4
[M+Na]+	267.99581	162.5
[M-H]-	243.99931	157.0
[M+NH4]+	263.04041	170.4
[M+K]+	283.96975	155.7
[M+H-H2O]+	228.00385	143.5
[M+HCOO]-	290.00479	165.4
[M+CH3COO]-	304.02044	163.8
[M+Na-2H]-	265.98126	154.2
[M]+	245.00604	155.1
[M]-	245.00714	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe