CID 687029

36709-95-2

Structural Information

Molecular Formula

C₁₀H₈ClNO

SMILES

C1=CC=C2C(=C1)C=C(N2)C(=O)CCl

InChI

InChI=1S/C10H8ClNO/c11-6-10(13)9-5-7-3-1-2-4-8(7)12-9/h1-5,12H,6H2

InChIKey

FGNVLOKUUCLSCE-UHFFFAOYSA-N

Compound name

2-chloro-1-(1H-indol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 193.02943 Da
Monoisotopic Mass: 2.7
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]+	194.036706	137.7
[M+Na]+	216.018648	148.4
[M-H]-	192.022154	140.0
[M+NH4]+	211.063253	159.0
[M+K]+	231.992588	142.8
[M+H-H2O]+	176.026690	132.4
[M+HCOO]-	238.027631	156.0
[M+CH3COO]-	252.043281	151.4
[M+Na-2H]-	214.004096	144.0
[M]+	193.02888142	140.0
[M]-	193.02997858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe