CID 461502

Chembl348533

Structural Information

Molecular Formula

C₁₄H₁₃NOS₂

SMILES

C1=CC=C(C=C1)CCN2SC3=CC=CC=C3[S@]2=O

InChI

InChI=1S/C14H13NOS2/c16-18-14-9-5-4-8-13(14)17-15(18)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2/t18-/m1/s1

InChIKey

YIBFORBLZPSQID-GOSISDBHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 275.04385 Da
Monoisotopic Mass: 3.6
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]+	276.05113	157.6
[M+Na]+	298.03307	168.0
[M-H]-	274.03657	164.2
[M+NH4]+	293.07767	176.6
[M+K]+	314.00701	162.0
[M+H-H2O]+	258.04111	151.6
[M+HCOO]-	320.04205	170.3
[M+CH3COO]-	334.05770	170.0
[M+Na-2H]-	296.01852	159.0
[M]+	275.04330	160.7
[M]-	275.04440	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe