CID 461496

Chembl152733

Structural Information

Molecular Formula

C₁₂H₁₇NOS₂

SMILES

CC(C)(C)CCN1SC2=CC=CC=C2S1=O

InChI

InChI=1S/C12H17NOS2/c1-12(2,3)8-9-13-15-10-6-4-5-7-11(10)16(13)14/h4-7H,8-9H2,1-3H3

InChIKey

YZEXLQLFAQCUHC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 255.07515 Da
Monoisotopic Mass: 3.8
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]+	256.08243	156.7
[M+Na]+	278.06437	166.4
[M-H]-	254.06787	160.0
[M+NH4]+	273.10897	176.8
[M+K]+	294.03831	161.9
[M+H-H2O]+	238.07241	151.8
[M+HCOO]-	300.07335	166.6
[M+CH3COO]-	314.08900	192.3
[M+Na-2H]-	276.04982	157.3
[M]+	255.07460	160.9
[M]-	255.07570	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.