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]+	222.068026	146.9
[M+Na]+	244.049968	157.7
[M-H]-	220.053474	149.2
[M+NH4]+	239.094573	167.5
[M+K]+	260.023908	151.6
[M+H-H2O]+	204.058010	141.5
[M+HCOO]-	266.058951	164.5
[M+CH3COO]-	280.074601	185.6
[M+Na-2H]-	242.035416	151.4
[M]+	221.06020142	150.4
[M]-	221.06129858	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.