CID 184579

Cyclobrassinin

Structural Information

Molecular Formula

C₁₁H₁₀N₂S₂

SMILES

CSC1=NCC2=C(S1)NC3=CC=CC=C23

InChI

InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3

InChIKey

MVMVWNMQGBYIDM-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-4,9-dihydro-[1,3]thiazino[6,5-b]indole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 30
Patents: 234.02853 Da
Monoisotopic Mass: 3.3
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]+	235.035806	143.4
[M+Na]+	257.017748	155.9
[M-H]-	233.021254	145.7
[M+NH4]+	252.062353	163.7
[M+K]+	272.991688	149.5
[M+H-H2O]+	217.025790	138.7
[M+HCOO]-	279.026731	153.9
[M+CH3COO]-	293.042381	156.3
[M+Na-2H]-	255.003196	147.6
[M]+	234.02798142	146.5
[M]-	234.02907858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe