CID 79765

2,5,6-trimethylbenzothiazole

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

CC1=CC2=C(C=C1C)SC(=N2)C

InChI

InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3

InChIKey

ZZLZXZFVVOXVRG-UHFFFAOYSA-N

Compound name

2,5,6-trimethyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 150
Patents: 177.06122 Da
Monoisotopic Mass: 3.5
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]+	178.06850	135.5
[M+Na]+	200.05044	150.6
[M+NH4]+	195.09504	146.2
[M+K]+	216.02438	142.5
[M-H]-	176.05394	139.0
[M+Na-2H]-	198.03589	142.5
[M]+	177.06067	139.4
[M]-	177.06177	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe