CID 461513

Chembl156662

Structural Information

Molecular Formula

C₁₄H₁₃NOS₂

SMILES

CC(C1=CC=CC=C1)N2SC3=CC=CC=C3S2=O

InChI

InChI=1S/C14H13NOS2/c1-11(12-7-3-2-4-8-12)15-17-13-9-5-6-10-14(13)18(15)16/h2-11H,1H3

InChIKey

KBTRLNROQFPPAT-UHFFFAOYSA-N

Compound name

2-(1-phenylethyl)-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 275.04385 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]+	276.05113	158.0
[M+Na]+	298.03307	167.9
[M-H]-	274.03657	164.6
[M+NH4]+	293.07767	176.8
[M+K]+	314.00701	162.4
[M+H-H2O]+	258.04111	152.1
[M+HCOO]-	320.04205	169.6
[M+CH3COO]-	334.05770	170.2
[M+Na-2H]-	296.01852	158.5
[M]+	275.04330	160.6
[M]-	275.04440	160.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.