CID 4495329

82481-09-2

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CCN1CCC2=CC=CC=C2C1=O

InChI

InChI=1S/C11H13NO/c1-2-12-8-7-9-5-3-4-6-10(9)11(12)13/h3-6H,2,7-8H2,1H3

InChIKey

PRCDZDVDKGWTAR-UHFFFAOYSA-N

Compound name

2-ethyl-3,4-dihydroisoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 175.09972 Da
Monoisotopic Mass: 1.8
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]+	176.106996	136.3
[M+Na]+	198.088938	144.5
[M-H]-	174.092444	139.3
[M+NH4]+	193.133543	156.6
[M+K]+	214.062878	141.5
[M+H-H2O]+	158.096980	129.7
[M+HCOO]-	220.097921	156.4
[M+CH3COO]-	234.113571	181.5
[M+Na-2H]-	196.074386	143.4
[M]+	175.09917142	134.9
[M]-	175.10026858	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe