CID 2804792

Oprea1_133455

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₄

SMILES

COC1=C(C(=C(C=C1)[N+](=O)[O-])N2CCOCC2)C#N

InChI

InChI=1S/C12H13N3O4/c1-18-11-3-2-10(15(16)17)12(9(11)8-13)14-4-6-19-7-5-14/h2-3H,4-7H2,1H3

InChIKey

JNXAHODDPLIIRN-UHFFFAOYSA-N

Compound name

6-methoxy-2-morpholin-4-yl-3-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 263.0906 Da
Monoisotopic Mass: 1.2
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]+	264.097876	158.2
[M+Na]+	286.079818	165.7
[M-H]-	262.083324	162.3
[M+NH4]+	281.124423	169.4
[M+K]+	302.053758	159.9
[M+H-H2O]+	246.087860	147.4
[M+HCOO]-	308.088801	174.6
[M+CH3COO]-	322.104451	201.4
[M+Na-2H]-	284.065266	163.7
[M]+	263.09005142	150.9
[M]-	263.09114858	150.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.