CID 10660412

Sinalbin a

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S₂

SMILES

CON1C2=CC=CC=C2C3=C1SC(=NC3)S(=O)C

InChI

InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3

InChIKey

IVCVQRJWYKCARE-UHFFFAOYSA-N

Compound name

9-methoxy-2-methylsulfinyl-4H-[1,3]thiazino[6,5-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 280.03403 Da
Monoisotopic Mass: 2.2
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]+	281.041306	156.5
[M+Na]+	303.023248	168.7
[M-H]-	279.026754	160.2
[M+NH4]+	298.067853	175.4
[M+K]+	318.997188	164.0
[M+H-H2O]+	263.031290	151.2
[M+HCOO]-	325.032231	167.3
[M+CH3COO]-	339.047881	169.1
[M+Na-2H]-	301.008696	159.2
[M]+	280.03348142	163.4
[M]-	280.03457858	163.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.