CID 21151047

Ns00050255

Structural Information

Molecular Formula

C₁₇H₂₂N₂O₄

SMILES

COC1=CC(=CC(=C1OC)OC)C/C(=C\N2CCOCC2)/C#N

InChI

InChI=1S/C17H22N2O4/c1-20-15-9-13(10-16(21-2)17(15)22-3)8-14(11-18)12-19-4-6-23-7-5-19/h9-10,12H,4-8H2,1-3H3/b14-12+

InChIKey

COJLXRBNOHYGDQ-WYMLVPIESA-N

Compound name

(E)-3-morpholin-4-yl-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 318.15796 Da
Monoisotopic Mass: 1.8
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]+	319.165236	170.0
[M+Na]+	341.147178	177.2
[M-H]-	317.150684	173.7
[M+NH4]+	336.191783	180.2
[M+K]+	357.121118	174.6
[M+H-H2O]+	301.155220	154.6
[M+HCOO]-	363.156161	183.8
[M+CH3COO]-	377.171811	216.6
[M+Na-2H]-	339.132626	171.3
[M]+	318.15741142	166.9
[M]-	318.15850858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.