CID 3406543

571153-20-3

Structural Information

Molecular Formula

C₁₂H₁₂ClNO

SMILES

CCC1=C2C(=CC=C1)C(=CN2)C(=O)CCl

InChI

InChI=1S/C12H12ClNO/c1-2-8-4-3-5-9-10(11(15)6-13)7-14-12(8)9/h3-5,7,14H,2,6H2,1H3

InChIKey

NZRAUEOTKUVXJS-UHFFFAOYSA-N

Compound name

2-chloro-1-(7-ethyl-1H-indol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 221.06075 Da
Monoisotopic Mass: 3.2
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]+	222.06803	146.9
[M+Na]+	244.04997	157.7
[M-H]-	220.05347	149.2
[M+NH4]+	239.09457	167.5
[M+K]+	260.02391	151.6
[M+H-H2O]+	204.05801	141.5
[M+HCOO]-	266.05895	164.5
[M+CH3COO]-	280.07460	185.6
[M+Na-2H]-	242.03542	151.4
[M]+	221.06020	150.4
[M]-	221.06130	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.