CID 10035498

Ethyl 4,5,6,7-tetrahydroisoindole-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CCOC(=O)C1=C2CCCCC2=CN1

InChI

InChI=1S/C11H15NO2/c1-2-14-11(13)10-9-6-4-3-5-8(9)7-12-10/h7,12H,2-6H2,1H3

InChIKey

NIMDFIORBNYIGB-UHFFFAOYSA-N

Compound name

ethyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 193.11028 Da
Monoisotopic Mass: 2.6
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]+	194.11756	143.5
[M+Na]+	216.09950	149.9
[M-H]-	192.10300	144.8
[M+NH4]+	211.14410	163.8
[M+K]+	232.07344	147.2
[M+H-H2O]+	176.10754	137.4
[M+HCOO]-	238.10848	162.0
[M+CH3COO]-	252.12413	179.9
[M+Na-2H]-	214.08495	146.9
[M]+	193.10973	141.3
[M]-	193.11083	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe