CID 13800864

88636-52-6

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

CCN1C=C(C2=CC=CC=C21)C(=O)C

InChI

InChI=1S/C12H13NO/c1-3-13-8-11(9(2)14)10-6-4-5-7-12(10)13/h4-8H,3H2,1-2H3

InChIKey

NLPARJNLWJDXMB-UHFFFAOYSA-N

Compound name

1-(1-ethylindol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 187.09972 Da
Monoisotopic Mass: 2.3
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]+	188.10700	139.3
[M+Na]+	210.08894	149.8
[M-H]-	186.09244	143.4
[M+NH4]+	205.13354	161.2
[M+K]+	226.06288	146.6
[M+H-H2O]+	170.09698	133.2
[M+HCOO]-	232.09792	163.2
[M+CH3COO]-	246.11357	184.4
[M+Na-2H]-	208.07439	145.0
[M]+	187.09917	142.7
[M]-	187.10027	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe