CID 80204

6116-76-3

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

CCC1=C(NC2=C1C(=O)CCC2)C

InChI

InChI=1S/C11H15NO/c1-3-8-7(2)12-9-5-4-6-10(13)11(8)9/h12H,3-6H2,1-2H3

InChIKey

RZUQNFAPFIHYCR-UHFFFAOYSA-N

Compound name

3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 177.11537 Da
Monoisotopic Mass: 2.0
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]+	178.122646	139.3
[M+Na]+	200.104588	147.9
[M-H]-	176.108094	141.2
[M+NH4]+	195.149193	160.9
[M+K]+	216.078528	144.1
[M+H-H2O]+	160.112630	133.8
[M+HCOO]-	222.113571	158.5
[M+CH3COO]-	236.129221	180.0
[M+Na-2H]-	198.090036	142.5
[M]+	177.11482142	137.1
[M]-	177.11591858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe