CID 52557

Brn 0491698

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₃

SMILES

CC(=O)NC(CC1=CN(C2=CC=CC=C21)C)C(=O)OC

InChI

InChI=1S/C15H18N2O3/c1-10(18)16-13(15(19)20-3)8-11-9-17(2)14-7-5-4-6-12(11)14/h4-7,9,13H,8H2,1-3H3,(H,16,18)

InChIKey

HXUDOEOOKOEWJJ-UHFFFAOYSA-N

Compound name

methyl 2-acetamido-3-(1-methylindol-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 274.13174 Da
Monoisotopic Mass: 1.5
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]+	275.139016	163.5
[M+Na]+	297.120958	171.2
[M-H]-	273.124464	167.2
[M+NH4]+	292.165563	181.1
[M+K]+	313.094898	168.9
[M+H-H2O]+	257.129000	156.4
[M+HCOO]-	319.129941	185.9
[M+CH3COO]-	333.145591	202.1
[M+Na-2H]-	295.106406	165.7
[M]+	274.13119142	167.9
[M]-	274.13228858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe