CID 461481

Chembl348530

Structural Information

Molecular Formula

C₁₁H₁₅NOS₂

SMILES

CCCCCN1SC2=CC=CC=C2S1=O

InChI

InChI=1S/C11H15NOS2/c1-2-3-6-9-12-14-10-7-4-5-8-11(10)15(12)13/h4-5,7-8H,2-3,6,9H2,1H3

InChIKey

MAPVCFAVMJQEBR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 241.05951 Da
Monoisotopic Mass: 3.5
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]+	242.06679	149.6
[M+Na]+	264.04873	159.4
[M-H]-	240.05223	152.8
[M+NH4]+	259.09333	170.2
[M+K]+	280.02267	154.7
[M+H-H2O]+	224.05677	144.4
[M+HCOO]-	286.05771	161.3
[M+CH3COO]-	300.07336	189.7
[M+Na-2H]-	262.03418	149.9
[M]+	241.05896	154.0
[M]-	241.06006	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe