CID 211316

Brn 1432108

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CC(C)N(CC1COC2=CC=CC=C2C(=O)O1)C(C)C

InChI

InChI=1S/C16H23NO3/c1-11(2)17(12(3)4)9-13-10-19-15-8-6-5-7-14(15)16(18)20-13/h5-8,11-13H,9-10H2,1-4H3

InChIKey

AWCKUTVOPBJGLZ-UHFFFAOYSA-N

Compound name

3-[[di(propan-2-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.1678 Da
Monoisotopic Mass: 3.2
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]+	278.175076	161.6
[M+Na]+	300.157018	164.9
[M-H]-	276.160524	169.1
[M+NH4]+	295.201623	175.5
[M+K]+	316.130958	170.7
[M+H-H2O]+	260.165060	155.7
[M+HCOO]-	322.166001	178.9
[M+CH3COO]-	336.181651	208.7
[M+Na-2H]-	298.142466	164.8
[M]+	277.16725142	161.6
[M]-	277.16834858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.