CID 461507

Chembl346705

Structural Information

Molecular Formula

C₁₃H₉Cl₂NOS₂

SMILES

C1=CC=C2C(=C1)SN([S@]2=O)CC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C13H9Cl2NOS2/c14-10-6-5-9(11(15)7-10)8-16-18-12-3-1-2-4-13(12)19(16)17/h1-7H,8H2/t19-/m0/s1

InChIKey

ASCPQMHZFUALIG-IBGZPJMESA-N

Compound name

(1S)-2-[(2,4-dichlorophenyl)methyl]-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 328.95026 Da
Monoisotopic Mass: 4.4
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]+	329.95754	166.4
[M+Na]+	351.93948	179.2
[M-H]-	327.94298	173.2
[M+NH4]+	346.98408	184.9
[M+K]+	367.91342	171.5
[M+H-H2O]+	311.94752	162.4
[M+HCOO]-	373.94846	169.7
[M+CH3COO]-	387.96411	178.5
[M+Na-2H]-	349.92493	165.9
[M]+	328.94971	172.7
[M]-	328.95081	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe