CID 11195626

Rutalexin

Structural Information

Molecular Formula

C₁₁H₈N₂O₂S

SMILES

CN1C(=O)C2=C(NC3=CC=CC=C32)SC1=O

InChI

InChI=1S/C11H8N2O2S/c1-13-10(14)8-6-4-2-3-5-7(6)12-9(8)16-11(13)15/h2-5,12H,1H3

InChIKey

NJGJFPPBMOBRGB-UHFFFAOYSA-N

Compound name

3-methyl-9H-[1,3]thiazino[6,5-b]indole-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.03065 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]+	233.037926	145.4
[M+Na]+	255.019868	160.0
[M-H]-	231.023374	149.0
[M+NH4]+	250.064473	165.6
[M+K]+	270.993808	154.2
[M+H-H2O]+	215.027910	139.9
[M+HCOO]-	277.028851	163.0
[M+CH3COO]-	291.044501	159.7
[M+Na-2H]-	253.005316	150.9
[M]+	232.03010142	150.8
[M]-	232.03119858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe