CID 43811203

879687-90-8

Structural Information

Molecular Formula

C₁₅H₁₉NO

SMILES

C1CC2CN(CC2C(=O)C1)CC3=CC=CC=C3

InChI

InChI=1S/C15H19NO/c17-15-8-4-7-13-10-16(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2

InChIKey

CEOKBKQHDGSNSQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 229.14667 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]+	230.153946	153.6
[M+Na]+	252.135888	159.1
[M-H]-	228.139394	158.8
[M+NH4]+	247.180493	172.8
[M+K]+	268.109828	154.9
[M+H-H2O]+	212.143930	145.8
[M+HCOO]-	274.144871	171.6
[M+CH3COO]-	288.160521	165.0
[M+Na-2H]-	250.121336	155.9
[M]+	229.14612142	148.7
[M]-	229.14721858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe