CID 49817364

54941-18-3

Structural Information

Molecular Formula

C₁₂H₁₄ClNO

SMILES

CCC1=CC=CC2=C1N(CC2)C(=O)CCl

InChI

InChI=1S/C12H14ClNO/c1-2-9-4-3-5-10-6-7-14(12(9)10)11(15)8-13/h3-5H,2,6-8H2,1H3

InChIKey

ADJGAFGFHIIJDD-UHFFFAOYSA-N

Compound name

2-chloro-1-(7-ethyl-2,3-dihydroindol-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 223.07639 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]+	224.083666	149.7
[M+Na]+	246.065608	158.9
[M-H]-	222.069114	152.7
[M+NH4]+	241.110213	170.8
[M+K]+	262.039548	154.2
[M+H-H2O]+	206.073650	144.0
[M+HCOO]-	268.074591	166.0
[M+CH3COO]-	282.090241	188.1
[M+Na-2H]-	244.051056	152.7
[M]+	223.07584142	152.0
[M]-	223.07693858	152.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.