CID 461494

Chembl359327

Structural Information

Molecular Formula

C₁₀H₁₃NOS₂

SMILES

CC(C)(C)N1SC2=CC=CC=C2S1=O

InChI

InChI=1S/C10H13NOS2/c1-10(2,3)11-13-8-6-4-5-7-9(8)14(11)12/h4-7H,1-3H3

InChIKey

SGEYQKGVZSUPKI-UHFFFAOYSA-N

Compound name

2-tert-butyl-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 227.04385 Da
Monoisotopic Mass: 2.7
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]+	228.05113	148.1
[M+Na]+	250.03307	158.7
[M-H]-	226.03657	151.8
[M+NH4]+	245.07767	169.4
[M+K]+	266.00701	154.7
[M+H-H2O]+	210.04111	143.6
[M+HCOO]-	272.04205	158.6
[M+CH3COO]-	286.05770	186.5
[M+Na-2H]-	248.01852	149.6
[M]+	227.04330	151.6
[M]-	227.04440	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe