CID 594156

19012-02-3

Structural Information

Molecular Formula

C₁₁H₁₁NO

SMILES

CC(=O)C1=CN(C2=CC=CC=C21)C

InChI

InChI=1S/C11H11NO/c1-8(13)10-7-12(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3

InChIKey

HYLFRICFKVJJOZ-UHFFFAOYSA-N

Compound name

1-(1-methylindol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 446
Patents: 173.08406 Da
Monoisotopic Mass: 1.9
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]+	174.09134	134.5
[M+Na]+	196.07328	145.4
[M-H]-	172.07678	138.7
[M+NH4]+	191.11788	156.9
[M+K]+	212.04722	142.4
[M+H-H2O]+	156.08132	128.6
[M+HCOO]-	218.08226	158.7
[M+CH3COO]-	232.09791	181.4
[M+Na-2H]-	194.05873	140.7
[M]+	173.08351	137.5
[M]-	173.08461	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe