CID 405275

Cyclobrassinone

Structural Information

Molecular Formula

C₁₁H₈N₂O₂S

SMILES

COC1=NC(=O)C2=C(S1)NC3=CC=CC=C32

InChI

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

InChIKey

YCFLCHMHGBXTCU-UHFFFAOYSA-N

Compound name

2-methoxy-9H-[1,3]thiazino[6,5-b]indol-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 232.03065 Da
Monoisotopic Mass: 2.7
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	145.3
[M+Na]+	255.019868	158.8
[M-H]-	231.023374	148.5
[M+NH4]+	250.064473	165.3
[M+K]+	270.993808	153.6
[M+H-H2O]+	215.027910	139.5
[M+HCOO]-	277.028851	162.8
[M+CH3COO]-	291.044501	159.2
[M+Na-2H]-	253.005316	151.6
[M]+	232.03010142	151.0
[M]-	232.03119858	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe