CID 20810

4682-98-8

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

CC(=O)C1=CC2=C(C=C1)NC=C2CCN

InChI

InChI=1S/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3

InChIKey

RAUGYAOLAMRLLZ-UHFFFAOYSA-N

Compound name

1-[3-(2-aminoethyl)-1H-indol-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 38
Patents: 202.11061 Da
Monoisotopic Mass: 0.2
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]+	203.11789	144.4
[M+Na]+	225.09983	153.4
[M-H]-	201.10333	146.4
[M+NH4]+	220.14443	164.2
[M+K]+	241.07377	148.9
[M+H-H2O]+	185.10787	138.1
[M+HCOO]-	247.10881	167.1
[M+CH3COO]-	261.12446	186.1
[M+Na-2H]-	223.08528	148.9
[M]+	202.11006	144.2
[M]-	202.11116	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe