CID 723221

38693-08-2

Structural Information

Molecular Formula

C₁₁H₁₀ClNO

SMILES

CC1=C(C2=CC=CC=C2N1)C(=O)CCl

InChI

InChI=1S/C11H10ClNO/c1-7-11(10(14)6-12)8-4-2-3-5-9(8)13-7/h2-5,13H,6H2,1H3

InChIKey

GEACTTPEMXZJFB-UHFFFAOYSA-N

Compound name

2-chloro-1-(2-methyl-1H-indol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 6
Patents: 207.04509 Da
Monoisotopic Mass: 2.8
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]+	208.05237	142.1
[M+Na]+	230.03431	153.3
[M-H]-	206.03781	144.6
[M+NH4]+	225.07891	163.2
[M+K]+	246.00825	147.6
[M+H-H2O]+	190.04235	137.0
[M+HCOO]-	252.04329	160.1
[M+CH3COO]-	266.05894	182.6
[M+Na-2H]-	228.01976	147.2
[M]+	207.04454	145.2
[M]-	207.04564	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe