CID 3037463

Methoxybrassinin

Structural Information

Molecular Formula

C₁₂H₁₄N₂OS₂

SMILES

CON1C=C(C2=CC=CC=C21)CNC(=S)SC

InChI

InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16)

InChIKey

KFZBENSULWNJKD-UHFFFAOYSA-N

Compound name

methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 10
Patents: 266.05475 Da
Monoisotopic Mass: 3.1
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]+	267.06203	156.0
[M+Na]+	289.04397	166.2
[M-H]-	265.04747	159.7
[M+NH4]+	284.08857	175.3
[M+K]+	305.01791	160.9
[M+H-H2O]+	249.05201	150.1
[M+HCOO]-	311.05295	169.9
[M+CH3COO]-	325.06860	196.2
[M+Na-2H]-	287.02942	157.4
[M]+	266.05420	161.9
[M]-	266.05530	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe