CID 461526

Chembl153513

Structural Information

Molecular Formula

C₁₂H₉NOS₂

SMILES

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

InChI

InChI=1S/C12H9NOS2/c14-16-12-9-5-4-8-11(12)15-13(16)10-6-2-1-3-7-10/h1-9H

InChIKey

DWQZYPZKKCEIPM-UHFFFAOYSA-N

Compound name

2-phenyl-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 247.01256 Da
Monoisotopic Mass: 3.2
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]+	248.01984	149.1
[M+Na]+	270.00178	160.5
[M-H]-	246.00528	156.1
[M+NH4]+	265.04638	169.2
[M+K]+	285.97572	154.9
[M+H-H2O]+	230.00982	143.6
[M+HCOO]-	292.01076	162.5
[M+CH3COO]-	306.02641	162.4
[M+Na-2H]-	267.98723	151.5
[M]+	247.01201	151.6
[M]-	247.01311	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe