CID 461485

Chembl345158

Structural Information

Molecular Formula

C₁₆H₂₅NOS₂

SMILES

CCCCCCCCCCN1SC2=CC=CC=C2S1=O

InChI

InChI=1S/C16H25NOS2/c1-2-3-4-5-6-7-8-11-14-17-19-15-12-9-10-13-16(15)20(17)18/h9-10,12-13H,2-8,11,14H2,1H3

InChIKey

HIYGPBQEFCZMGK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 311.13776 Da
Monoisotopic Mass: 6.2
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]+	312.14504	170.6
[M+Na]+	334.12698	178.2
[M-H]-	310.13048	172.9
[M+NH4]+	329.17158	188.4
[M+K]+	350.10092	172.3
[M+H-H2O]+	294.13502	164.4
[M+HCOO]-	356.13596	180.8
[M+CH3COO]-	370.15161	204.3
[M+Na-2H]-	332.11243	168.7
[M]+	311.13721	176.7
[M]-	311.13831	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe