CID 291302

Nsc156319

Structural Information

Molecular Formula

C₂₁H₂₁NO₅

SMILES

COC1=C(C=C(C=C1)CCN2CC3=C(C=CC4=C3OC(=O)C=C4)OC2)OC

InChI

InChI=1S/C21H21NO5/c1-24-18-6-3-14(11-19(18)25-2)9-10-22-12-16-17(26-13-22)7-4-15-5-8-20(23)27-21(15)16/h3-8,11H,9-10,12-13H2,1-2H3

InChIKey

WPBXJNNEXGBFMS-UHFFFAOYSA-N

Compound name

9-[2-(3,4-dimethoxyphenyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 367.14197 Da
Monoisotopic Mass: 3.5
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]+	368.149246	186.9
[M+Na]+	390.131188	195.4
[M-H]-	366.134694	195.2
[M+NH4]+	385.175793	197.0
[M+K]+	406.105128	193.7
[M+H-H2O]+	350.139230	176.2
[M+HCOO]-	412.140171	202.9
[M+CH3COO]-	426.155821	197.3
[M+Na-2H]-	388.116636	192.6
[M]+	367.14142142	192.6
[M]-	367.14251858	192.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe