CID 461484

Chembl154652

Structural Information

Molecular Formula

C₁₅H₂₃NOS₂

SMILES

CCCCCCCCCN1SC2=CC=CC=C2[S@]1=O

InChI

InChI=1S/C15H23NOS2/c1-2-3-4-5-6-7-10-13-16-18-14-11-8-9-12-15(14)19(16)17/h8-9,11-12H,2-7,10,13H2,1H3/t19-/m1/s1

InChIKey

IZIOOWJTKVVYCW-LJQANCHMSA-N

Compound name

(1R)-2-nonyl-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 297.1221 Da
Monoisotopic Mass: 5.6
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]+	298.12938	166.5
[M+Na]+	320.11132	174.5
[M-H]-	296.11482	168.9
[M+NH4]+	315.15592	184.8
[M+K]+	336.08526	168.8
[M+H-H2O]+	280.11936	160.4
[M+HCOO]-	342.12030	176.9
[M+CH3COO]-	356.13595	201.4
[M+Na-2H]-	318.09677	165.0
[M]+	297.12155	172.2
[M]-	297.12265	172.2

Literature stripe

literature stripe

Patent stripe

patents stripe