CID 4626539

24097-02-7

Structural Information

Molecular Formula

C₁₃H₉NS₂

SMILES

C1=CC=C(C=C1)N2C3=CC=CC=C3SC2=S

InChI

InChI=1S/C13H9NS2/c15-13-14(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-13/h1-9H

InChIKey

DGQNHOUEAIUCKG-UHFFFAOYSA-N

Compound name

3-phenyl-1,3-benzothiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.01764 Da
Monoisotopic Mass: 4.0
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]+	244.02492	148.0
[M+Na]+	266.00686	161.4
[M-H]-	242.01036	155.7
[M+NH4]+	261.05146	168.7
[M+K]+	281.98080	154.5
[M+H-H2O]+	226.01490	142.5
[M+HCOO]-	288.01584	163.7
[M+CH3COO]-	302.03149	162.2
[M+Na-2H]-	263.99231	151.4
[M]+	243.01709	152.2
[M]-	243.01819	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe