CID 387660

Nsc681679

Structural Information

Molecular Formula

C₁₉H₂₁NO₂

SMILES

CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)CC=C(C)C

InChI

InChI=1S/C19H21NO2/c1-4-19(12-11-14(2)3)18(21)16-9-7-13-20(16)15-8-5-6-10-17(15)22-19/h5-11,13H,4,12H2,1-3H3

InChIKey

HSGMMPYUQOQQOA-UHFFFAOYSA-N

Compound name

6-ethyl-6-(3-methylbut-2-enyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 295.15723 Da
Monoisotopic Mass: 4.9
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]+	296.164506	168.8
[M+Na]+	318.146448	176.7
[M-H]-	294.149954	174.9
[M+NH4]+	313.191053	186.7
[M+K]+	334.120388	175.5
[M+H-H2O]+	278.154490	162.9
[M+HCOO]-	340.155431	186.1
[M+CH3COO]-	354.171081	180.1
[M+Na-2H]-	316.131896	172.2
[M]+	295.15668142	169.1
[M]-	295.15777858	169.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.