CID 461504

Chembl154657

Structural Information

Molecular Formula

C₁₅H₁₅NOS₂

SMILES

C1=CC=C(C=C1)CCCN2SC3=CC=CC=C3S2=O

InChI

InChI=1S/C15H15NOS2/c17-19-15-11-5-4-10-14(15)18-16(19)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2

InChIKey

KEOWSCLDPUSSCR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 289.0595 Da
Monoisotopic Mass: 4.0
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]+	290.06678	161.8
[M+Na]+	312.04872	171.8
[M-H]-	288.05222	168.2
[M+NH4]+	307.09332	180.2
[M+K]+	328.02266	165.5
[M+H-H2O]+	272.05676	155.6
[M+HCOO]-	334.05770	174.2
[M+CH3COO]-	348.07335	173.8
[M+Na-2H]-	310.03417	162.8
[M]+	289.05895	165.3
[M]-	289.06005	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe