CID 383921

Nsc672877

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

COC1=C(C=C2C(ON(CCC2=C1)CC3=CC=CC=C3)C=C)OC

InChI

InChI=1S/C20H23NO3/c1-4-18-17-13-20(23-3)19(22-2)12-16(17)10-11-21(24-18)14-15-8-6-5-7-9-15/h4-9,12-13,18H,1,10-11,14H2,2-3H3

InChIKey

OZWWEIDSIBLVQN-UHFFFAOYSA-N

Compound name

3-benzyl-1-ethenyl-7,8-dimethoxy-4,5-dihydro-1H-2,3-benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.1678 Da
Monoisotopic Mass: 4.1
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]+	326.175076	176.2
[M+Na]+	348.157018	182.2
[M-H]-	324.160524	183.7
[M+NH4]+	343.201623	188.1
[M+K]+	364.130958	183.4
[M+H-H2O]+	308.165060	168.3
[M+HCOO]-	370.166001	193.5
[M+CH3COO]-	384.181651	211.0
[M+Na-2H]-	346.142466	179.6
[M]+	325.16725142	176.2
[M]-	325.16834858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.