CID 101618767

Methoxybrassenin a

Structural Information

Molecular Formula

C₁₃H₁₆N₂OS₂

SMILES

CON1C=C(C2=CC=CC=C21)CN=C(SC)SC

InChI

InChI=1S/C13H16N2OS2/c1-16-15-9-10(8-14-13(17-2)18-3)11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3

InChIKey

GQIAOJZSWXEICD-UHFFFAOYSA-N

Compound name

N-[(1-methoxyindol-3-yl)methyl]-1,1-bis(methylsulfanyl)methanimine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 280.0704 Da
Monoisotopic Mass: 3.9
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]+	281.07768	160.9
[M+Na]+	303.05962	171.3
[M-H]-	279.06312	166.0
[M+NH4]+	298.10422	180.5
[M+K]+	319.03356	166.7
[M+H-H2O]+	263.06766	154.6
[M+HCOO]-	325.06860	176.1
[M+CH3COO]-	339.08425	201.0
[M+Na-2H]-	301.04507	162.2
[M]+	280.06985	168.9
[M]-	280.07095	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe