CID 15145690

Methoxybrassenin b

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S₂

SMILES

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

InChI

InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3

InChIKey

NFGCTENDKLNJTI-UHFFFAOYSA-N

Compound name

N-[bis(methylsulfanyl)methylidene]-1-methoxyindole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 294.04968 Da
Monoisotopic Mass: 3.8
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]+	295.05696	164.9
[M+Na]+	317.03890	174.9
[M-H]-	293.04240	170.0
[M+NH4]+	312.08350	183.7
[M+K]+	333.01284	170.7
[M+H-H2O]+	277.04694	158.7
[M+HCOO]-	339.04788	179.3
[M+CH3COO]-	353.06353	202.3
[M+Na-2H]-	315.02435	165.4
[M]+	294.04913	172.9
[M]-	294.05023	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe