CID 461495

Chembl152179

Structural Information

Molecular Formula

C₁₁H₁₅NOS₂

SMILES

CCC(CC)N1SC2=CC=CC=C2S1=O

InChI

InChI=1S/C11H15NOS2/c1-3-9(4-2)12-14-10-7-5-6-8-11(10)15(12)13/h5-9H,3-4H2,1-2H3

InChIKey

AFNALMWJCVAAAG-UHFFFAOYSA-N

Compound name

2-pentan-3-yl-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	150.0
[M+Na]+	264.04873	159.5
[M-H]-	240.05223	153.4
[M+NH4]+	259.09333	170.5
[M+K]+	280.02267	155.2
[M+H-H2O]+	224.05677	144.9
[M+HCOO]-	286.05771	160.6
[M+CH3COO]-	300.07336	190.5
[M+Na-2H]-	262.03418	149.4
[M]+	241.05896	153.9
[M]-	241.06006	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe