CID 461492

Chembl345667

Structural Information

Molecular Formula

C₁₄H₁₉NOS₂

SMILES

C1CCCC(CCC1)N2SC3=CC=CC=C3S2=O

InChI

InChI=1S/C14H19NOS2/c16-18-14-11-7-6-10-13(14)17-15(18)12-8-4-2-1-3-5-9-12/h6-7,10-12H,1-5,8-9H2

InChIKey

YKQIIIBMOQSGJD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 281.09082 Da
Monoisotopic Mass: 4.6
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]+	282.09810	160.2
[M+Na]+	304.08004	165.1
[M-H]-	280.08354	162.9
[M+NH4]+	299.12464	168.5
[M+K]+	320.05398	163.9
[M+H-H2O]+	264.08808	156.6
[M+HCOO]-	326.08902	163.9
[M+CH3COO]-	340.10467	164.3
[M+Na-2H]-	302.06549	157.5
[M]+	281.09027	159.2
[M]-	281.09137	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe