CID 13993677

Methoxybrassitin

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15)

InChIKey

BHXCFNZULGNWRA-UHFFFAOYSA-N

Compound name

S-methyl N-[(1-methoxyindol-3-yl)methyl]carbamothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 250.0776 Da
Monoisotopic Mass: 2.5
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]+	251.08488	154.2
[M+Na]+	273.06682	164.1
[M-H]-	249.07032	158.4
[M+NH4]+	268.11142	174.0
[M+K]+	289.04076	160.7
[M+H-H2O]+	233.07486	147.9
[M+HCOO]-	295.07580	174.2
[M+CH3COO]-	309.09145	193.7
[M+Na-2H]-	271.05227	157.6
[M]+	250.07705	160.6
[M]-	250.07815	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe