CID 667682

43088-00-2

Structural Information

Molecular Formula

C₁₃H₉ClN₂S

SMILES

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

InChI

InChI=1S/C13H9ClN2S/c14-10-7-8(15)5-6-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2

InChIKey

DRFGKQLPMWOHTF-UHFFFAOYSA-N

Compound name

4-(1,3-benzothiazol-2-yl)-3-chloroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 260.0175 Da
Monoisotopic Mass: 4.2
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]+	261.02478	153.3
[M+Na]+	283.00672	170.1
[M+NH4]+	278.05132	164.3
[M+K]+	298.98066	160.5
[M-H]-	259.01022	159.5
[M+Na-2H]-	280.99217	163.1
[M]+	260.01695	158.5
[M]-	260.01805	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe