CID 461527

Chembl445390

Structural Information

Molecular Formula

C₁₂H₇F₂NOS₂

SMILES

C1=CC=C2C(=C1)SN(S2=O)C3=CC(=C(C=C3)F)F

InChI

InChI=1S/C12H7F2NOS2/c13-9-6-5-8(7-10(9)14)15-17-11-3-1-2-4-12(11)18(15)16/h1-7H

InChIKey

GWJADXSDZGMIBR-UHFFFAOYSA-N

Compound name

2-(3,4-difluorophenyl)-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 282.9937 Da
Monoisotopic Mass: 3.4
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]+	284.00098	153.0
[M+Na]+	305.98292	165.8
[M-H]-	281.98642	157.7
[M+NH4]+	301.02752	172.0
[M+K]+	321.95686	159.2
[M+H-H2O]+	265.99096	145.8
[M+HCOO]-	327.99190	164.1
[M+CH3COO]-	342.00755	165.7
[M+Na-2H]-	303.96837	153.1
[M]+	282.99315	154.4
[M]-	282.99425	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe