CID 154700139

Ns00117848

Structural Information

Molecular Formula

C₂₀H₁₇N₃O₂

SMILES

CC1=NC=CC2=C1N(C3=CC=CC=C23)C4=CC=C(C=C4)NOC(=O)C

InChI

InChI=1S/C20H17N3O2/c1-13-20-18(11-12-21-13)17-5-3-4-6-19(17)23(20)16-9-7-15(8-10-16)22-25-14(2)24/h3-12,22H,1-2H3

InChIKey

ZHWHGQUDSADOPI-UHFFFAOYSA-N

Compound name

[4-(1-methylpyrido[3,4-b]indol-9-yl)anilino] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.13208 Da
Monoisotopic Mass: 4.4
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]+	332.139356	177.8
[M+Na]+	354.121298	187.9
[M-H]-	330.124804	184.8
[M+NH4]+	349.165903	192.6
[M+K]+	370.095238	182.0
[M+H-H2O]+	314.129340	168.2
[M+HCOO]-	376.130281	199.6
[M+CH3COO]-	390.145931	189.3
[M+Na-2H]-	352.106746	183.4
[M]+	331.13153142	181.9
[M]-	331.13262858	181.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.