CID 3078205

1-(3-diethylamino-2-hydroxypropyl)-2-methyl-3-ethoxycarbonyl-5-methoxy-6-bromoindole hcl

Structural Information

Molecular Formula

C₂₀H₂₉BrN₂O₄

SMILES

CCN(CC)CC(CN1C(=C(C2=CC(=C(C=C21)Br)OC)C(=O)OCC)C)O

InChI

InChI=1S/C20H29BrN2O4/c1-6-22(7-2)11-14(24)12-23-13(4)19(20(25)27-8-3)15-9-18(26-5)16(21)10-17(15)23/h9-10,14,24H,6-8,11-12H2,1-5H3

InChIKey

SZONAEBOLOFIQZ-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 440.13107 Da
Monoisotopic Mass: 3.4
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]+	441.138346	199.8
[M+Na]+	463.120288	209.6
[M-H]-	439.123794	205.6
[M+NH4]+	458.164893	214.9
[M+K]+	479.094228	198.9
[M+H-H2O]+	423.128330	197.3
[M+HCOO]-	485.129271	217.5
[M+CH3COO]-	499.144921	231.1
[M+Na-2H]-	461.105736	198.3
[M]+	440.13052142	226.7
[M]-	440.13161858	226.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.