CID 667680

29483-73-6

Structural Information

Molecular Formula

C₁₃H₁₀N₂S

SMILES

C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)N

InChI

InChI=1S/C13H10N2S/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2

InChIKey

RAASYFFQTCWEKN-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 225
Patents: 226.05647 Da
Monoisotopic Mass: 3.6
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]+	227.063746	145.7
[M+Na]+	249.045688	157.2
[M-H]-	225.049194	152.9
[M+NH4]+	244.090293	166.0
[M+K]+	265.019628	151.4
[M+H-H2O]+	209.053730	139.1
[M+HCOO]-	271.054671	166.8
[M+CH3COO]-	285.070321	159.8
[M+Na-2H]-	247.031136	151.0
[M]+	226.05592142	147.8
[M]-	226.05701858	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe