CID 461483

Chembl152703

Structural Information

Molecular Formula

C₁₄H₂₁NOS₂

SMILES

CCCCCCCCN1SC2=CC=CC=C2S1=O

InChI

InChI=1S/C14H21NOS2/c1-2-3-4-5-6-9-12-15-17-13-10-7-8-11-14(13)18(15)16/h7-8,10-11H,2-6,9,12H2,1H3

InChIKey

UDZKUOKGLOFZLL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 283.10645 Da
Monoisotopic Mass: 5.1
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]+	284.11373	162.3
[M+Na]+	306.09567	170.8
[M-H]-	282.09917	164.9
[M+NH4]+	301.14027	181.2
[M+K]+	322.06961	165.3
[M+H-H2O]+	266.10371	156.4
[M+HCOO]-	328.10465	173.0
[M+CH3COO]-	342.12030	198.5
[M+Na-2H]-	304.08112	161.2
[M]+	283.10590	167.7
[M]-	283.10700	167.7

Literature stripe

literature stripe

Patent stripe

patents stripe