CID 92461

2-ethyloctahydro-1h-isoindol-1-one

Structural Information

Molecular Formula

C₁₀H₁₇NO

SMILES

CCN1CC2CCCCC2C1=O

InChI

InChI=1S/C10H17NO/c1-2-11-7-8-5-3-4-6-9(8)10(11)12/h8-9H,2-7H2,1H3

InChIKey

CXNXIANFHSQCEO-UHFFFAOYSA-N

Compound name

2-ethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 167.13101 Da
Monoisotopic Mass: 1.7
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]+	168.138286	138.3
[M+Na]+	190.120228	144.6
[M-H]-	166.123734	140.6
[M+NH4]+	185.164833	160.4
[M+K]+	206.094168	142.5
[M+H-H2O]+	150.128270	132.3
[M+HCOO]-	212.129211	156.4
[M+CH3COO]-	226.144861	179.3
[M+Na-2H]-	188.105676	141.0
[M]+	167.13046142	134.2
[M]-	167.13155858	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe