CID 10332932

Dehydro-4-methoxycyclobrassinin

Structural Information

Molecular Formula

C₁₂H₁₀N₂OS₂

SMILES

COC1=CC=CC2=C1C3=CN=C(SC3=N2)SC

InChI

InChI=1S/C12H10N2OS2/c1-15-9-5-3-4-8-10(9)7-6-13-12(16-2)17-11(7)14-8/h3-6H,1-2H3

InChIKey

JDYSKRAQSOYTDY-UHFFFAOYSA-N

Compound name

5-methoxy-2-methylsulfanyl-[1,3]thiazino[6,5-b]indole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 262.02347 Da
Monoisotopic Mass: 3.5
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]+	263.03075	151.4
[M+Na]+	285.01269	165.2
[M-H]-	261.01619	155.5
[M+NH4]+	280.05729	171.4
[M+K]+	300.98663	159.7
[M+H-H2O]+	245.02073	146.1
[M+HCOO]-	307.02167	164.5
[M+CH3COO]-	321.03732	165.0
[M+Na-2H]-	282.99814	155.7
[M]+	262.02292	159.6
[M]-	262.02402	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe