CID 401143

Nsc714089

Structural Information

Molecular Formula

C₂₀H₂₃NO₄

SMILES

COC1=C(C=C2C(=C1)C(=O)OC(=N2)C34CC5CC(C3)CC(C5)C4)OC

InChI

InChI=1S/C20H23NO4/c1-23-16-6-14-15(7-17(16)24-2)21-19(25-18(14)22)20-8-11-3-12(9-20)5-13(4-11)10-20/h6-7,11-13H,3-5,8-10H2,1-2H3

InChIKey

KDBDYICCKQEYKF-UHFFFAOYSA-N

Compound name

2-(1-adamantyl)-6,7-dimethoxy-3,1-benzoxazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 341.16272 Da
Monoisotopic Mass: 3.8
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]+	342.17000	174.1
[M+Na]+	364.15194	177.9
[M-H]-	340.15544	173.0
[M+NH4]+	359.19654	192.3
[M+K]+	380.12588	175.4
[M+H-H2O]+	324.15998	162.7
[M+HCOO]-	386.16092	177.9
[M+CH3COO]-	400.17657	181.4
[M+Na-2H]-	362.13739	184.2
[M]+	341.16217	179.0
[M]-	341.16327	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe